2-(2,5-difluorophenyl)sulfanylpentanoic acid

C11H12F2O2S — CID 83037818

IUPAC2-(2,5-difluorophenyl)sulfanylpentanoic acid
SMILESCCCC(Sc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C11H12F2O2S/c1-2-3-9(11(14)15)16-10-6-7(12)4-5-8(10)13/h4-6,9H,2-3H2,1H3,(H,14,15)
InChIKeyCNBBLOLZJVPQBT-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.31
Rot. Bonds5

About 2-(2,5-difluorophenyl)sulfanylpentanoic acid

2-(2,5-difluorophenyl)sulfanylpentanoic acid (PubChem CID 83037818) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfanylpentanoic acid
PubChem CID83037818
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name2-(2,5-difluorophenyl)sulfanylpentanoic acid
SMILESCCCC(Sc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C11H12F2O2S/c1-2-3-9(11(14)15)16-10-6-7(12)4-5-8(10)13/h4-6,9H,2-3H2,1H3,(H,14,15)
InChIKeyCNBBLOLZJVPQBT-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-difluorophenyl)sulfanylpropanoic acid
CID 16772336
2-bromo-1-(2,5-difluorophenyl)pentan-1-one
CID 82254695
2-(1-carboxybutylsulfanyl)benzoic acid
CID 71364453
2-(2-methylfuran-3-yl)sulfanylpentanoic acid
CID 107779094
2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid
CID 105355072
ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 55145519
3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid
CID 63099819
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
2-[(2,4-difluorophenyl)diazenyl]pentanoic acid
CID 91091772
2-pyrimidin-2-ylsulfanylpentanoic acid
CID 83038269
2-(2,4-difluorophenyl)sulfanylbutanamide
CID 62899928
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfanylpentanoic acid?
The IUPAC name of 2-(2,5-difluorophenyl)sulfanylpentanoic acid (CID 83037818) is 2-(2,5-difluorophenyl)sulfanylpentanoic acid.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfanylpentanoic acid?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfanylpentanoic acid is CCCC(Sc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfanylpentanoic acid?
The InChIKey is CNBBLOLZJVPQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-2-3-9(11(14)15)16-10-6-7(12)4-5-8(10)13/h4-6,9H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-(2,5-difluorophenyl)sulfanylpentanoic acid?
2-(2,5-difluorophenyl)sulfanylpentanoic acid has a molecular weight of 246.28 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfanylpentanoic acid is sourced from PubChem (CID 83037818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).