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

C11H12ClFO2S — CID 105352845

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFO2S/c1-2-10(11(14)15)16-6-7-3-4-8(13)5-9(7)12/h3-5,10H,2,6H2,1H3,(H,14,15)
InChIKeyKQWRWDKGBUDCEH-UHFFFAOYSA-N
MW262.73 g/mol
LogP3.58
Rot. Bonds5

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

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 105352845) has the molecular formula C11H12ClFO2S and a molecular weight of 262.73 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid
PubChem CID105352845
Molecular FormulaC11H12ClFO2S
Molecular Weight262.73 g/mol
Exact Mass262.02
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFO2S/c1-2-10(11(14)15)16-6-7-3-4-8(13)5-9(7)12/h3-5,10H,2,6H2,1H3,(H,14,15)
InChIKeyKQWRWDKGBUDCEH-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

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Related Compounds

2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
CID 105352718
2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid
CID 105353040
1-(2-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 63717028
2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
CID 82337160
2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid
CID 105353050
2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene
CID 112815536
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide
CID 42942830
(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361641
2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid
CID 105352841
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 26633060

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid (CID 105352845) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid is CCC(SCc1ccc(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is KQWRWDKGBUDCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2S/c1-2-10(11(14)15)16-6-7-3-4-8(13)5-9(7)12/h3-5,10H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid?
2-[(2-chloro-4-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 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).