2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid

C10H10O4S — CID 4315584

IUPAC2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid
SMILESO=C(O)CSC(O)C(=O)c1ccccc1
InChIInChI=1S/C10H10O4S/c11-8(12)6-15-10(14)9(13)7-4-2-1-3-5-7/h1-5,10,14H,6H2,(H,11,12)
InChIKeyPXMFTQGDYRMEFO-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.01
Rot. Bonds5

About 2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid

2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid (PubChem CID 4315584) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid
PubChem CID4315584
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid
SMILESO=C(O)CSC(O)C(=O)c1ccccc1
InChIInChI=1S/C10H10O4S/c11-8(12)6-15-10(14)9(13)7-4-2-1-3-5-7/h1-5,10,14H,6H2,(H,11,12)
InChIKeyPXMFTQGDYRMEFO-UHFFFAOYSA-N
XLogP1.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid?
The IUPAC name of 2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid (CID 4315584) is 2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid?
The canonical SMILES for 2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid is O=C(O)CSC(O)C(=O)c1ccccc1.
What is the InChIKey of 2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid?
The InChIKey is PXMFTQGDYRMEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c11-8(12)6-15-10(14)9(13)7-4-2-1-3-5-7/h1-5,10,14H,6H2,(H,11,12).
What are the key properties of 2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid?
2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid has a molecular weight of 226.25 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-oxo-2-phenylethyl)sulfanylacetic acid is sourced from PubChem (CID 4315584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).