2-(benzenecarbonothioylsulfanyl)propanoic acid

C10H10O2S2 — CID 44588047

IUPAC2-(benzenecarbonothioylsulfanyl)propanoic acid
SMILESCC(SC(=S)c1ccccc1)C(=O)O
InChIInChI=1S/C10H10O2S2/c1-7(9(11)12)14-10(13)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)
InChIKeyHPSQKMAZWIIJBT-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.57
Rot. Bonds3

About 2-(benzenecarbonothioylsulfanyl)propanoic acid

2-(benzenecarbonothioylsulfanyl)propanoic acid (PubChem CID 44588047) has the molecular formula C10H10O2S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(benzenecarbonothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(benzenecarbonothioylsulfanyl)propanoic acid
PubChem CID44588047
Molecular FormulaC10H10O2S2
Molecular Weight226.32 g/mol
Exact Mass226.01
IUPAC Name2-(benzenecarbonothioylsulfanyl)propanoic acid
SMILESCC(SC(=S)c1ccccc1)C(=O)O
InChIInChI=1S/C10H10O2S2/c1-7(9(11)12)14-10(13)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)
InChIKeyHPSQKMAZWIIJBT-UHFFFAOYSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(benzenecarbonothioylsulfanyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarbonothioylsulfanyl)propanoic acid?
The IUPAC name of 2-(benzenecarbonothioylsulfanyl)propanoic acid (CID 44588047) is 2-(benzenecarbonothioylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(benzenecarbonothioylsulfanyl)propanoic acid?
The canonical SMILES for 2-(benzenecarbonothioylsulfanyl)propanoic acid is CC(SC(=S)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzenecarbonothioylsulfanyl)propanoic acid?
The InChIKey is HPSQKMAZWIIJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S2/c1-7(9(11)12)14-10(13)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12).
What are the key properties of 2-(benzenecarbonothioylsulfanyl)propanoic acid?
2-(benzenecarbonothioylsulfanyl)propanoic acid has a molecular weight of 226.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarbonothioylsulfanyl)propanoic acid is sourced from PubChem (CID 44588047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).