3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid

C11H12F2O2S — CID 82918744

IUPAC3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O2S/c1-7(4-11(14)15)16-6-8-2-3-9(12)10(13)5-8/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyGXCFQTXBJJPABB-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.06
Rot. Bonds5

About 3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid

3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 82918744) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
PubChem CID82918744
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O2S/c1-7(4-11(14)15)16-6-8-2-3-9(12)10(13)5-8/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyGXCFQTXBJJPABB-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-difluorophenyl)methylsulfanyl]propan-1-ol
CID 115659400
3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
CID 66138963
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
3-[(4-cyanophenyl)methylsulfanyl]butanoic acid
CID 66138696
3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid
CID 65060898
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid
CID 103037737
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
3-(quinolin-3-ylmethylsulfanyl)butanoic acid
CID 114203431

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid (CID 82918744) is 3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is GXCFQTXBJJPABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-7(4-11(14)15)16-6-8-2-3-9(12)10(13)5-8/h2-3,5,7H,4,6H2,1H3,(H,14,15).
What are the key properties of 3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid?
3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid has a molecular weight of 246.28 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 82918744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).