3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid

C11H12ClFO2S — CID 114847719

IUPAC3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFO2S/c1-7(4-11(14)15)16-6-8-2-3-9(12)5-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyFYMNPHYOOOYVCU-UHFFFAOYSA-N
MW262.73 g/mol
LogP3.58
Rot. Bonds5

About 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid

3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 114847719) has the molecular formula C11H12ClFO2S and a molecular weight of 262.73 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
PubChem CID114847719
Molecular FormulaC11H12ClFO2S
Molecular Weight262.73 g/mol
Exact Mass262.02
IUPAC Name3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFO2S/c1-7(4-11(14)15)16-6-8-2-3-9(12)5-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyFYMNPHYOOOYVCU-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic 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

methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 114847721
3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
CID 66138963
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 82918744
3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 102855510
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
CID 66138944
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 99824619
methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
CID 96503504

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid (CID 114847719) is 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1ccc(Cl)cc1F.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is FYMNPHYOOOYVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2S/c1-7(4-11(14)15)16-6-8-2-3-9(12)5-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15).
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid has a molecular weight of 262.73 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 114847719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).