(3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol

C13H18O5S — CID 91820741

IUPAC(3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol
SMILESOC1O[C@H](CSCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O5S/c14-10-9(18-13(17)12(16)11(10)15)7-19-6-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10+,11-,12+,13?/m1/s1
InChIKeyQSIDUGCDMOGXOR-UCEQBCCISA-N
MW286.35 g/mol
LogP-0.28
Rot. Bonds4

About (3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol

(3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol (PubChem CID 91820741) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol
PubChem CID91820741
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol
SMILESOC1O[C@H](CSCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O5S/c14-10-9(18-13(17)12(16)11(10)15)7-19-6-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10+,11-,12+,13?/m1/s1
InChIKeyQSIDUGCDMOGXOR-UCEQBCCISA-N
XLogP-0.28
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol (CID 91820741) is (3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol is OC1O[C@H](CSCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol?
The InChIKey is QSIDUGCDMOGXOR-UCEQBCCISA-N. The full InChI is InChI=1S/C13H18O5S/c14-10-9(18-13(17)12(16)11(10)15)7-19-6-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10+,11-,12+,13?/m1/s1.
What are the key properties of (3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol?
(3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol has a molecular weight of 286.35 g/mol, XLogP of -0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-6-(benzylsulfanylmethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 91820741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).