2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid

C5H7ClO3S — CID 19096863

IUPAC2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid
SMILESCC(SCC(=O)Cl)C(=O)O
InChIInChI=1S/C5H7ClO3S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,8,9)
InChIKeySUJPZWWBCNLSRN-UHFFFAOYSA-N
MW182.63 g/mol
LogP0.96
Rot. Bonds4

About 2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid

2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid (PubChem CID 19096863) has the molecular formula C5H7ClO3S and a molecular weight of 182.63 g/mol. Its IUPAC name is 2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid
PubChem CID19096863
Molecular FormulaC5H7ClO3S
Molecular Weight182.63 g/mol
Exact Mass181.98
IUPAC Name2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid
SMILESCC(SCC(=O)Cl)C(=O)O
InChIInChI=1S/C5H7ClO3S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,8,9)
InChIKeySUJPZWWBCNLSRN-UHFFFAOYSA-N
XLogP0.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.63
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-2-oxoethyl)sulfanylpropanoic 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-(2-chloro-2-oxoethyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid (CID 19096863) is 2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid is CC(SCC(=O)Cl)C(=O)O.
What is the InChIKey of 2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid?
The InChIKey is SUJPZWWBCNLSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO3S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,8,9).
What are the key properties of 2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid?
2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid has a molecular weight of 182.63 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid is sourced from PubChem (CID 19096863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).