methyl 3-(4-chlorophenyl)sulfanylpropanoate

C10H11ClO2S — CID 3627064

IUPACmethyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyDAMGUOXWBLUJSL-UHFFFAOYSA-N
MW230.72 g/mol
LogP3.00
Rot. Bonds4

About methyl 3-(4-chlorophenyl)sulfanylpropanoate

methyl 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 3627064) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID3627064
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Namemethyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyDAMGUOXWBLUJSL-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(4-chlorophenyl)sulfanylpropanoate 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 methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)sulfanylpropanoate (CID 3627064) is methyl 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)sulfanylpropanoate is COC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is DAMGUOXWBLUJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)sulfanylpropanoate?
methyl 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 230.72 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 3627064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).