(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid

C6H10O7S — CID 54314250

IUPAC(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)S
InChIInChI=1S/C6H10O7S/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
InChIKeySNAOTGNREUPZGJ-LLEIAEIESA-N
MW226.21 g/mol
LogP-3.03
Rot. Bonds5

About (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid

(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid (PubChem CID 54314250) has the molecular formula C6H10O7S and a molecular weight of 226.21 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid
PubChem CID54314250
Molecular FormulaC6H10O7S
Molecular Weight226.21 g/mol
Exact Mass226.01
IUPAC Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)S
InChIInChI=1S/C6H10O7S/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
InChIKeySNAOTGNREUPZGJ-LLEIAEIESA-N
XLogP-3.03
TPSA135.29 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.21
LogP ≤ 5-3.03
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 (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid?
The IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid (CID 54314250) is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid.
What is the SMILES notation for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid?
The canonical SMILES for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid is O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)S.
What is the InChIKey of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid?
The InChIKey is SNAOTGNREUPZGJ-LLEIAEIESA-N. The full InChI is InChI=1S/C6H10O7S/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid?
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid has a molecular weight of 226.21 g/mol, XLogP of -3.03, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-sulfanylhexanoic acid is sourced from PubChem (CID 54314250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).