(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid

C6H12O6S — CID 87079086

IUPAC(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
SMILESO=C(S)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6S/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1
InChIKeyVIGXZAOSMWNPHO-MBMOQRBOSA-N
MW212.22 g/mol
LogP-3.12
Rot. Bonds5

About (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid (PubChem CID 87079086) has the molecular formula C6H12O6S and a molecular weight of 212.22 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
PubChem CID87079086
Molecular FormulaC6H12O6S
Molecular Weight212.22 g/mol
Exact Mass212.04
IUPAC Name(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
SMILESO=C(S)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6S/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1
InChIKeyVIGXZAOSMWNPHO-MBMOQRBOSA-N
XLogP-3.12
TPSA118.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.22
LogP ≤ 5-3.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid 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

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 141273076
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 157469832
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl fluoride
CID 87585737
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid?
The IUPAC name of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid (CID 87079086) is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid.
What is the SMILES notation for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid?
The canonical SMILES for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid is O=C(S)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid?
The InChIKey is VIGXZAOSMWNPHO-MBMOQRBOSA-N. The full InChI is InChI=1S/C6H12O6S/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid?
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid has a molecular weight of 212.22 g/mol, XLogP of -3.12, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid is sourced from PubChem (CID 87079086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).