[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid

C7H12O7S2 — CID 54478981

IUPAC[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid
SMILESO=C(S)SC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H12O7S2/c8-1-2(9)3(10)4(11)5(12)6(13)16-7(14)15/h2-5,8-12H,1H2,(H,14,15)/t2-,3-,4+,5-/m1/s1
InChIKeyXNQMYIOQVSENJX-SQOUGZDYSA-N
MW272.30 g/mol
LogP-2.27
Rot. Bonds5

About [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid (PubChem CID 54478981) has the molecular formula C7H12O7S2 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid
PubChem CID54478981
Molecular FormulaC7H12O7S2
Molecular Weight272.30 g/mol
Exact Mass272.00
IUPAC Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid
SMILESO=C(S)SC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H12O7S2/c8-1-2(9)3(10)4(11)5(12)6(13)16-7(14)15/h2-5,8-12H,1H2,(H,14,15)/t2-,3-,4+,5-/m1/s1
InChIKeyXNQMYIOQVSENJX-SQOUGZDYSA-N
XLogP-2.27
TPSA135.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.30
LogP ≤ 5-2.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic 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

Sodium thiogluconate
CID 18647631
Sulfhydryl dextrose
CID 18647632
Thiodigalactose
CID 53787289
4-Thiocyanogalactose
CID 129669426
Sodium 2,3,4,5,6-pentahydroxyhexanethioate
CID 19990726
2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 19990727
S-methyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methylsulfanylhexanethioate
CID 53724850
S-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 53787288
(2R,3S,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanethioic S-acid
CID 53809116
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid
CID 54314250
2,3,4,5-Tetrahydroxy-6-oxo-6-sulfanylhexanoic acid
CID 76137782
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 87079086

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid?
The IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid (CID 54478981) is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid.
What is the SMILES notation for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid?
The canonical SMILES for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid is O=C(S)SC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid?
The InChIKey is XNQMYIOQVSENJX-SQOUGZDYSA-N. The full InChI is InChI=1S/C7H12O7S2/c8-1-2(9)3(10)4(11)5(12)6(13)16-7(14)15/h2-5,8-12H,1H2,(H,14,15)/t2-,3-,4+,5-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid?
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid has a molecular weight of 272.30 g/mol, XLogP of -2.27, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfanylmethanethioic S-acid is sourced from PubChem (CID 54478981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).