methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate

C11H13ClO2S — CID 83195091

IUPACmethyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(SC)cc1
InChIInChI=1S/C11H13ClO2S/c1-14-11(13)10(12)7-8-3-5-9(15-2)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyXTULUSJQXIKEAI-UHFFFAOYSA-N
MW244.74 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate

methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 83195091) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate
PubChem CID83195091
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Namemethyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(SC)cc1
InChIInChI=1S/C11H13ClO2S/c1-14-11(13)10(12)7-8-3-5-9(15-2)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyXTULUSJQXIKEAI-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate 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 2-chloro-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate (CID 83195091) is methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate is COC(=O)C(Cl)Cc1ccc(SC)cc1.
What is the InChIKey of methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is XTULUSJQXIKEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-14-11(13)10(12)7-8-3-5-9(15-2)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate?
methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 244.74 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 83195091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).