(2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid

C6H10O6S — CID 22846649

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(S)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O6S/c7-1-2(8)4(5(10)11)12-6(13)3(1)9/h1-4,6-9,13H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
InChIKeyJSWJULLTYQYYMZ-AQKNRBDQSA-N
MW210.21 g/mol
LogP-2.19
Rot. Bonds1

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid (PubChem CID 22846649) has the molecular formula C6H10O6S and a molecular weight of 210.21 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid
PubChem CID22846649
Molecular FormulaC6H10O6S
Molecular Weight210.21 g/mol
Exact Mass210.02
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(S)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O6S/c7-1-2(8)4(5(10)11)12-6(13)3(1)9/h1-4,6-9,13H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
InChIKeyJSWJULLTYQYYMZ-AQKNRBDQSA-N
XLogP-2.19
TPSA107.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 5-2.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid (CID 22846649) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid is O=C(O)[C@H]1OC(S)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid?
The InChIKey is JSWJULLTYQYYMZ-AQKNRBDQSA-N. The full InChI is InChI=1S/C6H10O6S/c7-1-2(8)4(5(10)11)12-6(13)3(1)9/h1-4,6-9,13H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid has a molecular weight of 210.21 g/mol, XLogP of -2.19, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfanyloxane-2-carboxylic acid is sourced from PubChem (CID 22846649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).