2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate

C9H9O3S- — CID 21470360

IUPAC2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate
SMILESO=C(O)C(O)C([S-])c1ccccc1
InChIInChI=1S/C9H10O3S/c10-7(9(11)12)8(13)6-4-2-1-3-5-6/h1-5,7-8,10,13H,(H,11,12)/p-1
InChIKeySVGXKGXXXJMWEO-UHFFFAOYSA-M
MW197.24 g/mol
LogP0.72
Rot. Bonds3

About 2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate

2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate (PubChem CID 21470360) has the molecular formula C9H9O3S- and a molecular weight of 197.24 g/mol. Its IUPAC name is 2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate.

Molecular Properties

Compound Name2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate
PubChem CID21470360
Molecular FormulaC9H9O3S-
Molecular Weight197.24 g/mol
Exact Mass197.03
IUPAC Name2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate
SMILESO=C(O)C(O)C([S-])c1ccccc1
InChIInChI=1S/C9H10O3S/c10-7(9(11)12)8(13)6-4-2-1-3-5-6/h1-5,7-8,10,13H,(H,11,12)/p-1
InChIKeySVGXKGXXXJMWEO-UHFFFAOYSA-M
XLogP0.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate?
The IUPAC name of 2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate (CID 21470360) is 2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate.
What is the SMILES notation for 2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate?
The canonical SMILES for 2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate is O=C(O)C(O)C([S-])c1ccccc1.
What is the InChIKey of 2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate?
The InChIKey is SVGXKGXXXJMWEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3S/c10-7(9(11)12)8(13)6-4-2-1-3-5-6/h1-5,7-8,10,13H,(H,11,12)/p-1.
What are the key properties of 2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate?
2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate has a molecular weight of 197.24 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-oxo-1-phenylpropane-1-thiolate is sourced from PubChem (CID 21470360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).