Biotin
Athanor · official
C10H16N2O3S · 244.31 g/mol
IUPAC name: 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Also called vitamin B7, vitamin H, coenzyme R
Names and identifiers
- IUPAC name
- 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
- Synonyms
- vitamin B7, vitamin H, coenzyme R
+ 9 more
5-((3AR,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid, 5-[(3aR,4S,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid, Biotin Impurity 26, 5-[(3aR,4S,6aS)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid, SCHEMBL5376391, (3aR,4S,6aS)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid, CHEMBL1434820, NCGC00017315-02, NCGC00142422-01
- Molecular formula
- C10H16N2O3S
- Empirical formula
- C10H16N2O3S
- Molecular weight
- 244.31 g/mol
- Exact mass
- 244.08816
- CAS number
- 58-85-5
- PubChem CID
- 6347547
- Canonical SMILES
- C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
- Isomeric SMILES
- C1[C@@H]2[C@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
- InChI
- InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9-/m1/s1
- InChIKey
- YBJHBAHKTGYVGT-BKPPORCPSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 16
- Rings
- 2
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.8
- H-bond donors
- 3
- H-bond acceptors
- 3 computed here · PubChem 4
- Rotatable bonds
- 5
- TPSA (Ų)
- 78.4 computed here · PubChem 104
- Formal charge
- 0
- XLogP3
- 0.3 PubChem
- Complexity
- 298 PubChem
- Stereocenters
- 3 definedCIP: C4: S · C7: S · C15: R
- 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
- C49.16%
- H6.60%
- N11.47%
- O19.65%
- S13.13%
Isotope pattern
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
- 0.8 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.53 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.64 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 244.32
- log P ≤ 5 (Crippen): 0.8
- 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
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: AiFChem, an XtalPi Company, Chemenu Inc., BLD Pharm.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
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]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.