2,3,4,5,6-pentahydroxyhexanethioic S-acid

C6H12O6S — CID 19990727

IUPAC2,3,4,5,6-pentahydroxyhexanethioic S-acid
SMILESO=C(S)C(O)C(O)C(O)C(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)
InChIKeyVIGXZAOSMWNPHO-UHFFFAOYSA-N
MW212.22 g/mol
LogP-3.12
Rot. Bonds5

About 2,3,4,5,6-pentahydroxyhexanethioic S-acid

2,3,4,5,6-pentahydroxyhexanethioic S-acid (PubChem CID 19990727) has the molecular formula C6H12O6S and a molecular weight of 212.22 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanethioic S-acid.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanethioic S-acid
PubChem CID19990727
Molecular FormulaC6H12O6S
Molecular Weight212.22 g/mol
Exact Mass212.04
IUPAC Name2,3,4,5,6-pentahydroxyhexanethioic S-acid
SMILESO=C(S)C(O)C(O)C(O)C(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)
InChIKeyVIGXZAOSMWNPHO-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanethioic S-acid?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanethioic S-acid (CID 19990727) is 2,3,4,5,6-pentahydroxyhexanethioic S-acid.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanethioic S-acid?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanethioic S-acid is O=C(S)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanethioic S-acid?
The InChIKey is VIGXZAOSMWNPHO-UHFFFAOYSA-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).
What are the key properties of 2,3,4,5,6-pentahydroxyhexanethioic S-acid?
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 2,3,4,5,6-pentahydroxyhexanethioic S-acid is sourced from PubChem (CID 19990727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).