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

C11H12ClFO2S — CID 105352911

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C11H12ClFO2S/c1-2-10(11(14)15)16-6-7-3-4-8(12)5-9(7)13/h3-5,10H,2,6H2,1H3,(H,14,15)
InChIKeyIKVVFBMBGGHZIW-UHFFFAOYSA-N
MW262.73 g/mol
LogP3.58
Rot. Bonds5

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

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 105352911) has the molecular formula C11H12ClFO2S and a molecular weight of 262.73 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
PubChem CID105352911
Molecular FormulaC11H12ClFO2S
Molecular Weight262.73 g/mol
Exact Mass262.02
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C11H12ClFO2S/c1-2-10(11(14)15)16-6-7-3-4-8(12)5-9(7)13/h3-5,10H,2,6H2,1H3,(H,14,15)
InChIKeyIKVVFBMBGGHZIW-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid (CID 105352911) is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid is CCC(SCc1ccc(Cl)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is IKVVFBMBGGHZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2S/c1-2-10(11(14)15)16-6-7-3-4-8(12)5-9(7)13/h3-5,10H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
2-[(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 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).