3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid

C11H12ClFO2S — CID 102615124

IUPAC3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFO2S/c1-7(11(14)15)5-16-6-8-4-9(13)2-3-10(8)12/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyVCPDCHAAEVFESF-UHFFFAOYSA-N
MW262.73 g/mol
LogP3.43
Rot. Bonds5

About 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid

3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 102615124) has the molecular formula C11H12ClFO2S and a molecular weight of 262.73 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID102615124
Molecular FormulaC11H12ClFO2S
Molecular Weight262.73 g/mol
Exact Mass262.02
IUPAC Name3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFO2S/c1-7(11(14)15)5-16-6-8-4-9(13)2-3-10(8)12/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyVCPDCHAAEVFESF-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic 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

3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol
CID 102604918
methyl 2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]propanoate
CID 102616235
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 106861575
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
(2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443722
3-[(3,5-difluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 105402279
3-(2-chloro-5-fluoroanilino)-2-methylpropanoic acid
CID 107528138
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 64916884
1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
CID 105394181
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid
CID 65317815
3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914501

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid (CID 102615124) is 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1cc(F)ccc1Cl)C(=O)O.
What is the InChIKey of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is VCPDCHAAEVFESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2S/c1-7(11(14)15)5-16-6-8-4-9(13)2-3-10(8)12/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 262.73 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 102615124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).