2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid

C12H13ClO2S — CID 103288004

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid
SMILESO=C(O)C(SCc1ccccc1Cl)C1CC1
InChIInChI=1S/C12H13ClO2S/c13-10-4-2-1-3-9(10)7-16-11(12(14)15)8-5-6-8/h1-4,8,11H,5-7H2,(H,14,15)
InChIKeyHRPJLMPYRWYDTB-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.44
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid

2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid (PubChem CID 103288004) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid
PubChem CID103288004
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid
SMILESO=C(O)C(SCc1ccccc1Cl)C1CC1
InChIInChI=1S/C12H13ClO2S/c13-10-4-2-1-3-9(10)7-16-11(12(14)15)8-5-6-8/h1-4,8,11H,5-7H2,(H,14,15)
InChIKeyHRPJLMPYRWYDTB-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic 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

2-[(2-chlorophenyl)methylsulfanyl]-2-fluoroacetic acid
CID 103288030
(2R)-2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopropylpropanamide
CID 95579036
2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid
CID 103287989
2-[(2-chlorophenyl)methyl]-3-cyclopropylpropanoic acid
CID 79418256
(2-chlorophenyl)methyl 2-amino-2-cyclopropylacetate
CID 62697560
2-[(2-chlorophenyl)methylsulfanyl]-1-cyclopentylethanone
CID 103289117
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
4-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpentanamide
CID 103289605
S-[(2-chlorophenyl)methyl] carbamothioate
CID 174461551
methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
CID 103287985
3-(2-chlorophenyl)-1-cyclopropylpropan-1-ol
CID 63358080
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 103289074

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid (CID 103288004) is 2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid is O=C(O)C(SCc1ccccc1Cl)C1CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid?
The InChIKey is HRPJLMPYRWYDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c13-10-4-2-1-3-9(10)7-16-11(12(14)15)8-5-6-8/h1-4,8,11H,5-7H2,(H,14,15).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid?
2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid has a molecular weight of 256.75 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid is sourced from PubChem (CID 103288004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).