5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid

C17H22F2O3S — CID 158786628

IUPAC5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(C)CC(CC(=O)Cc1ccc(SC(C)(F)F)cc1)C(=O)O
InChIInChI=1S/C17H22F2O3S/c1-11(2)8-13(16(21)22)10-14(20)9-12-4-6-15(7-5-12)23-17(3,18)19/h4-7,11,13H,8-10H2,1-3H3,(H,21,22)
InChIKeyPYWWXCLDRQXBQT-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.64
Rot. Bonds9

About 5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid

5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid (PubChem CID 158786628) has the molecular formula C17H22F2O3S and a molecular weight of 344.42 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid
PubChem CID158786628
Molecular FormulaC17H22F2O3S
Molecular Weight344.42 g/mol
Exact Mass344.13
IUPAC Name5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(C)CC(CC(=O)Cc1ccc(SC(C)(F)F)cc1)C(=O)O
InChIInChI=1S/C17H22F2O3S/c1-11(2)8-13(16(21)22)10-14(20)9-12-4-6-15(7-5-12)23-17(3,18)19/h4-7,11,13H,8-10H2,1-3H3,(H,21,22)
InChIKeyPYWWXCLDRQXBQT-UHFFFAOYSA-N
XLogP4.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Methylthiobenzoyl)propionic acid
CID 2063715
3-[4-(Methylsulfanyl)phenyl]propanoic acid
CID 3801098
{5-Fluoro-2-[(4-isopropylphenyl)sulfanyl]phenyl}acetic acid
CID 826460
Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075986
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
2-[2-Fluoro-4-(2-oxocyclopentyl)sulfanylphenyl]propanoic acid
CID 60155354
2-[4-(Cyclopentylthio)-2-fluoro-phenyl]propionic acid
CID 60155356
4-(Trifluoromethylthio)phenylacetic acid
CID 2777902
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693
2-(4-Fluoro-2-{[4-(propan-2-yl)phenyl]sulfanyl}phenyl)acetic acid
CID 826817
2,2-Difluoro-2-[4-(methylsulfanyl)phenyl]acetic acid
CID 84127432
(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 139094089

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid?
The IUPAC name of 5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid (CID 158786628) is 5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid.
What is the SMILES notation for 5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid?
The canonical SMILES for 5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid is CC(C)CC(CC(=O)Cc1ccc(SC(C)(F)F)cc1)C(=O)O.
What is the InChIKey of 5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid?
The InChIKey is PYWWXCLDRQXBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O3S/c1-11(2)8-13(16(21)22)10-14(20)9-12-4-6-15(7-5-12)23-17(3,18)19/h4-7,11,13H,8-10H2,1-3H3,(H,21,22).
What are the key properties of 5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid?
5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid has a molecular weight of 344.42 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid is sourced from PubChem (CID 158786628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).