3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid

C11H12F2O2S — CID 66138963

IUPAC3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cc(F)ccc1F
InChIInChI=1S/C11H12F2O2S/c1-7(4-11(14)15)16-6-8-5-9(12)2-3-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyAMMJYWUWOUAOKI-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.06
Rot. Bonds5

About 3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid

3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 66138963) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
PubChem CID66138963
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cc(F)ccc1F
InChIInChI=1S/C11H12F2O2S/c1-7(4-11(14)15)16-6-8-5-9(12)2-3-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyAMMJYWUWOUAOKI-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

3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 82918744
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420
4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid
CID 107908994
1-(2,5-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 65134795
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
CID 66138274
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide
CID 66230954
3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid
CID 63791386
3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid
CID 66136495

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid (CID 66138963) is 3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is AMMJYWUWOUAOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-7(4-11(14)15)16-6-8-5-9(12)2-3-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15).
What are the key properties of 3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid?
3-[(2,5-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-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66138963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).