4-(3,4-difluorophenyl)sulfanylpentanoic acid

C11H12F2O2S — CID 62215056

IUPAC4-(3,4-difluorophenyl)sulfanylpentanoic acid
SMILESCC(CCC(=O)O)Sc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O2S/c1-7(2-5-11(14)15)16-8-3-4-9(12)10(13)6-8/h3-4,6-7H,2,5H2,1H3,(H,14,15)
InChIKeyCBKHWCOEZQAGOA-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.31
Rot. Bonds5

About 4-(3,4-difluorophenyl)sulfanylpentanoic acid

4-(3,4-difluorophenyl)sulfanylpentanoic acid (PubChem CID 62215056) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)sulfanylpentanoic acid
PubChem CID62215056
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name4-(3,4-difluorophenyl)sulfanylpentanoic acid
SMILESCC(CCC(=O)O)Sc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O2S/c1-7(2-5-11(14)15)16-8-3-4-9(12)10(13)6-8/h3-4,6-7H,2,5H2,1H3,(H,14,15)
InChIKeyCBKHWCOEZQAGOA-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

4-(3,4-difluorophenyl)sulfanylpentanehydrazide
CID 63582881
4-(4-chlorophenyl)sulfanylpentanoic acid
CID 62213263
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
CID 62212726
4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid
CID 62213803
2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylpropan-1-amine
CID 62576763
2-(3,4-difluorophenyl)sulfanyl-N-(2-phenylethyl)propanamide
CID 24500467
2-(3,4-difluorophenyl)sulfanyl-N-phenylpropanamide
CID 47114263
5-(3,4-difluorophenyl)-6-methylheptanoic acid
CID 112512690
N-(3,4-difluorophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500478
N-[2-(3,4-difluorophenyl)sulfanylpropyl]cyclopropanamine
CID 62576350
4-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanamide
CID 64712171
(2R)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7737186

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)sulfanylpentanoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)sulfanylpentanoic acid (CID 62215056) is 4-(3,4-difluorophenyl)sulfanylpentanoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)sulfanylpentanoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)sulfanylpentanoic acid is CC(CCC(=O)O)Sc1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)sulfanylpentanoic acid?
The InChIKey is CBKHWCOEZQAGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-7(2-5-11(14)15)16-8-3-4-9(12)10(13)6-8/h3-4,6-7H,2,5H2,1H3,(H,14,15).
What are the key properties of 4-(3,4-difluorophenyl)sulfanylpentanoic acid?
4-(3,4-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 4-(3,4-difluorophenyl)sulfanylpentanoic acid is sourced from PubChem (CID 62215056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).