(3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol

C6H12O3S2 — CID 144617204

IUPAC(3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol
SMILESOCC1S[C@H](S)CC(O)[C@@H]1O
InChIInChI=1S/C6H12O3S2/c7-2-4-6(9)3(8)1-5(10)11-4/h3-10H,1-2H2/t3?,4?,5-,6-/m0/s1
InChIKeyVXEPORDZIOQQCI-ULOPGSAPSA-N
MW196.29 g/mol
LogP-0.54
Rot. Bonds1

About (3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol

(3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol (PubChem CID 144617204) has the molecular formula C6H12O3S2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol.

Molecular Properties

Compound Name(3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol
PubChem CID144617204
Molecular FormulaC6H12O3S2
Molecular Weight196.29 g/mol
Exact Mass196.02
IUPAC Name(3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol
SMILESOCC1S[C@H](S)CC(O)[C@@H]1O
InChIInChI=1S/C6H12O3S2/c7-2-4-6(9)3(8)1-5(10)11-4/h3-10H,1-2H2/t3?,4?,5-,6-/m0/s1
InChIKeyVXEPORDZIOQQCI-ULOPGSAPSA-N
XLogP-0.54
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroxymethyl)thiane-3,5-diol
CID 130152138
(2S,3S,4S,5S)-5-(hydroxymethyl)thiolane-2,3,4-triol
CID 57056328
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
2-(hydroxymethyl)-3,6-dimethylthian-4-ol
CID 143617465
(1R,2S,3R,4S)-3-(hydroxymethyl)cyclopentane-1,2,4-triol
CID 11412460
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
[(3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl] hypofluorite
CID 67739794
(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol
CID 118119140
4-amino-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,3,5-triazin-2-one
CID 5271063
(1S,2S,4R,5R)-cyclohexane-1,2,3,4,5-pentol
CID 10964847
bicyclo[2.2.1]heptane-2,5,7-triol
CID 22290058

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol?
The IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol (CID 144617204) is (3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol.
What is the SMILES notation for (3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol?
The canonical SMILES for (3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol is OCC1S[C@H](S)CC(O)[C@@H]1O.
What is the InChIKey of (3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol?
The InChIKey is VXEPORDZIOQQCI-ULOPGSAPSA-N. The full InChI is InChI=1S/C6H12O3S2/c7-2-4-6(9)3(8)1-5(10)11-4/h3-10H,1-2H2/t3?,4?,5-,6-/m0/s1.
What are the key properties of (3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol?
(3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol has a molecular weight of 196.29 g/mol, XLogP of -0.54, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol is sourced from PubChem (CID 144617204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).