3-chloro-2-methylsulfanyl-3-phenylpropanoic acid

C10H11ClO2S — CID 12712064

IUPAC3-chloro-2-methylsulfanyl-3-phenylpropanoic acid
SMILESCSC(C(=O)O)C(Cl)c1ccccc1
InChIInChI=1S/C10H11ClO2S/c1-14-9(10(12)13)8(11)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,12,13)
InChIKeyISTROEQAAKWPAK-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.78
Rot. Bonds4

About 3-chloro-2-methylsulfanyl-3-phenylpropanoic acid

3-chloro-2-methylsulfanyl-3-phenylpropanoic acid (PubChem CID 12712064) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 3-chloro-2-methylsulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-chloro-2-methylsulfanyl-3-phenylpropanoic acid
PubChem CID12712064
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name3-chloro-2-methylsulfanyl-3-phenylpropanoic acid
SMILESCSC(C(=O)O)C(Cl)c1ccccc1
InChIInChI=1S/C10H11ClO2S/c1-14-9(10(12)13)8(11)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,12,13)
InChIKeyISTROEQAAKWPAK-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-2-methylsulfanyl-3-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3S)-3-hydroxy-2-methylsulfanyl-3-phenylpropanoic acid
CID 10632330
(2R,3R)-3-chloro-3-(4-fluorophenyl)-2-methylsulfanyl-N-phenylpropanamide
CID 40541480
2-amino-3-chloro-3-phenylpropanoic acid
CID 5001395
(2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride
CID 140970923
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
methyl 3-chloro-2-hydroxy-3-phenylpropanoate
CID 20606306
(2R)-2-methylsulfanyl-2-phenylacetamide
CID 101026307
azane;2-hydroxy-2-phenylacetic acid
CID 23617102
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
ethyl (2R)-2-amino-3-chloro-3-phenylpropanoate
CID 54155299
ethyl 2-amino-3-chloro-3-phenylpropanoate
CID 14423202
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-2-phenylacetamide
CID 112658045

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylsulfanyl-3-phenylpropanoic acid?
The IUPAC name of 3-chloro-2-methylsulfanyl-3-phenylpropanoic acid (CID 12712064) is 3-chloro-2-methylsulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-chloro-2-methylsulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 3-chloro-2-methylsulfanyl-3-phenylpropanoic acid is CSC(C(=O)O)C(Cl)c1ccccc1.
What is the InChIKey of 3-chloro-2-methylsulfanyl-3-phenylpropanoic acid?
The InChIKey is ISTROEQAAKWPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-14-9(10(12)13)8(11)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,12,13).
What are the key properties of 3-chloro-2-methylsulfanyl-3-phenylpropanoic acid?
3-chloro-2-methylsulfanyl-3-phenylpropanoic acid has a molecular weight of 230.72 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylsulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 12712064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).