Athanor by arbastro
download
Library

DTT

Athanor · official

C4H10O2S2 · 154.3 g/mol

IUPAC name: 1,4-bis(sulfanyl)butane-2,3-diol

Also called Cleland's reagent, dithiothreitol, reducing agent

Reagents
Open in Athanor
The structure of DTT
Drawn from its SMILES with RDKit
Harmful or irritantWarningHarmful if swallowed · Causes skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
1,4-bis(sulfanyl)butane-2,3-diol
Synonyms
Cleland's reagent, dithiothreitol, reducing agent
+ 37 more

1,4-Dimercaptobutane-2,3-diol, 2,3-Butanediol, 1,4-dimercapto-, 1,4-dimercapto-2,3-butanediol, CHEBI:25189, DTXSID80859811, RefChem:416804, GlyTouCan:G05560BA, DTXCID10209709, G05560BA, 231-563-2, dl-Dithiothreitol, 1,4-bis(sulfanyl)butane-2,3-diol, 1,4-Dithio-dl-threitol, 1,4-disulfanylbutane-2,3-diol, rac-Dithiothreitol, DL-2,3-Dihydroxy-1,4-butanedithiol, 1,4-Bissulfanylbutane-2,3-diol, Threitol, 1,4-dithio-, DL-, Cleland's Reagent;DTE, DL-DTT, DL-1,4-Dimercapto-2,3-butanediol, Cleland's Reagent;DTT;Dithiothreitol, L-(-)-Dithiothreitol, d,l-dithiothreitol, 1,4-Dithioerythritol; erythro-1,4-Dimercapto-2,3-butanediol; Cleland's reagent; Dithioerythritol; DTE, EINECS 231-563-2, DTT (Dithiothreitol), 2,3-Butanediol, 1,4-dimercapto-, (R*,R*)-, (.+/-.)-Dithiothreitol, SCHEMBL87345, CHEMBL47903, SCHEMBL28999877, HMS5086K04, s6829, AKOS004910031, CCG-208027, SB45080

Molecular formula
C4H10O2S2
Empirical formula
C2H5OS
Molecular weight
154.3 g/mol
Exact mass
154.01222
CAS number
3483-12-3
PubChem CID
19001
Canonical SMILES
C(C(C(CS)O)O)S
Isomeric SMILES
C(C(C(CS)O)O)S
InChI
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
InChIKey
VHJLVAABSRFDPM-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
8
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
1
H-bond donors
4
H-bond acceptors
4
Rotatable bonds
3
TPSA (Ų)
40.5 computed here · PubChem 42.5
Formal charge
0
XLogP3
-0.4 PubChem
Complexity
52 PubChem
Stereocenters
0 defined, 2 undefinedCIP: C2: undefined · C5: undefined
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C31.15%
  • H6.53%
  • O20.74%
  • S41.58%

Isotope pattern

100%154.0126.1%155.0159.6%156.008157.011158.006

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-0.43 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.33 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.38 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 154.26
  • log P ≤ 5 (Crippen): -0.43
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 4

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 106 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H302Harmful if swallowed (98.1% of reports)
  • H315Causes skin irritation (91.5% of reports)
  • H319Causes serious eye irritation (91.5% of reports)
  • H335May cause respiratory irritation (90.6% of reports)

Precautionary statements: P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)
  • [1] European Chemicals Agency (ECHA) · 106 reports · WarningH302, H315, H319, H335
  • [1] European Chemicals Agency (ECHA) · 39 reports · WarningH302, H315, H319, H335

Safety data sheets on the supplier’s page: Thermo Fisher Scientific, Chemodex Ltd., MolCore.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  5. [5]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  6. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  7. ·Literature on PubChem

Data last updated 2026-10-14.