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D-Cysteine

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C3H7NO2S · 121.16 g/mol

IUPAC name: (2S)-2-amino-3-sulfanylpropanoic acid

Amino acids
Open in Athanor
The structure of D-Cysteine
Drawn from its SMILES with RDKit
Harmful or irritantWarningHarmful if swallowed

Names and identifiers

IUPAC name
(2S)-2-amino-3-sulfanylpropanoic acid
Synonyms
(2S)-2-amino-3-sulfanylpropanoic acid, Cysteine, D-, (S)-2-amino-3-mercaptopropanoic acid
+ 35 more

D-Cystein, (S)-Cysteine, D-Zystein, CCRIS 5542, IU8WN3PPI2, D-Amino-3-mercaptopropionic acid, EINECS 213-062-0, (2S)-2-amino-3-mercaptopropanoic acid, CHEBI:16375, CYSTEINE. (S)-, DTXSID60893798, (2S)-2-azaniumyl-3-sulfanylpropanoate, RefChem:582696, DTXCID001323843, 213-062-0, (S)-2-Amino-3-mercaptopropionic acid, MFCD00066461, D-Cys, CHEMBL171281, (S)-2-amino-3-mercaptopropanoicacid, BDBM50109584, CS-W019341, DCY, C-9600, 4A30FFBA-E85B-4310-BCD5-5414B37D35D0, H-D-CYS-OH, CYSTEI, UNII-IU8WN3PPI2, Epitope ID:140790, D-Amino-3-mercaptopropionate, SCHEMBL95110, GTPL4537, orb1309800, SCHEMBL6521729, D-Cysteine, >=99% (RT)

Molecular formula
C3H7NO2S
Empirical formula
C3H7NO2S
Molecular weight
121.16 g/mol
Exact mass
121.01975
CAS number
921-01-7
PubChem CID
92851
Canonical SMILES
C(C(C(=O)O)N)S
Isomeric SMILES
C([C@H](C(=O)O)N)S
InChI
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
InChIKey
XUJNEKJLAYXESH-UWTATZPHSA-N
Molfile

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

Calculated

Heavy atoms
7
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
3
H-bond acceptors
3 computed here · PubChem 4
Rotatable bonds
2
TPSA (Ų)
63.3 computed here · PubChem 64.3
Formal charge
0
XLogP3
-2.5 PubChem
Complexity
75 PubChem
Stereocenters
1 definedCIP: C3: S
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

  • C29.74%
  • H5.82%
  • N11.56%
  • O26.41%
  • S26.47%

Isotope pattern

100%121.0204.6%122.0225.0%123.016124.019

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
-0.67 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.04 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.98 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 121.16
  • log P ≤ 5 (Crippen): -0.67
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 3

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: 41 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H302Harmful if swallowed

Precautionary statements: P264, P270, P301+P317, P330, P501

Safety data sheets on the supplier’s page: Alfa Chemistry, Thermo Fisher Scientific, Fluorochem.

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]Human Metabolome Database (HMDB) · 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. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.