(1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid

C6H8O7S — CID 10105012

IUPAC(1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid
SMILESO=C(O)C[C@@](O)(C(=O)O)[C@H](S)C(=O)O
InChIInChI=1S/C6H8O7S/c7-2(8)1-6(13,5(11)12)3(14)4(9)10/h3,13-14H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6+/m1/s1
InChIKeySVKLQJXHCIOPPE-CVYQJGLWSA-N
MW224.19 g/mol
LogP-1.34
Rot. Bonds5

About (1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid

(1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid (PubChem CID 10105012) has the molecular formula C6H8O7S and a molecular weight of 224.19 g/mol. Its IUPAC name is (1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid
PubChem CID10105012
Molecular FormulaC6H8O7S
Molecular Weight224.19 g/mol
Exact Mass224.00
IUPAC Name(1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid
SMILESO=C(O)C[C@@](O)(C(=O)O)[C@H](S)C(=O)O
InChIInChI=1S/C6H8O7S/c7-2(8)1-6(13,5(11)12)3(14)4(9)10/h3,13-14H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6+/m1/s1
InChIKeySVKLQJXHCIOPPE-CVYQJGLWSA-N
XLogP-1.34
TPSA132.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 (1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid?
The IUPAC name of (1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid (CID 10105012) is (1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid is O=C(O)C[C@@](O)(C(=O)O)[C@H](S)C(=O)O.
What is the InChIKey of (1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid?
The InChIKey is SVKLQJXHCIOPPE-CVYQJGLWSA-N. The full InChI is InChI=1S/C6H8O7S/c7-2(8)1-6(13,5(11)12)3(14)4(9)10/h3,13-14H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6+/m1/s1.
What are the key properties of (1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid?
(1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid has a molecular weight of 224.19 g/mol, XLogP of -1.34, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-hydroxy-1-sulfanylpropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10105012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).