2-(4-acetylsulfanylphenyl)acetic acid

C10H10O3S — CID 59244137

IUPAC2-(4-acetylsulfanylphenyl)acetic acid
SMILESCC(=O)Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C10H10O3S/c1-7(11)14-9-4-2-8(3-5-9)6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKeyHTVBDXZFFHRMTN-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.95
Rot. Bonds3

About 2-(4-acetylsulfanylphenyl)acetic acid

2-(4-acetylsulfanylphenyl)acetic acid (PubChem CID 59244137) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-(4-acetylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanylphenyl)acetic acid
PubChem CID59244137
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name2-(4-acetylsulfanylphenyl)acetic acid
SMILESCC(=O)Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C10H10O3S/c1-7(11)14-9-4-2-8(3-5-9)6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKeyHTVBDXZFFHRMTN-UHFFFAOYSA-N
XLogP1.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(4-acetylsulfanylphenyl)acetic acid (CID 59244137) is 2-(4-acetylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(4-acetylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(4-acetylsulfanylphenyl)acetic acid is CC(=O)Sc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-(4-acetylsulfanylphenyl)acetic acid?
The InChIKey is HTVBDXZFFHRMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-7(11)14-9-4-2-8(3-5-9)6-10(12)13/h2-5H,6H2,1H3,(H,12,13).
What are the key properties of 2-(4-acetylsulfanylphenyl)acetic acid?
2-(4-acetylsulfanylphenyl)acetic acid has a molecular weight of 210.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanylphenyl)acetic acid is sourced from PubChem (CID 59244137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).