2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid

C14H17F2NO3S — CID 2354165

IUPAC2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H17F2NO3S/c1-3-14(4-2,12(19)20)11(18)17-9-5-7-10(8-6-9)21-13(15)16/h5-8,13H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZVCCDHKBNZYBKV-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.83
Rot. Bonds7

About 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid

2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid (PubChem CID 2354165) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid
PubChem CID2354165
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H17F2NO3S/c1-3-14(4-2,12(19)20)11(18)17-9-5-7-10(8-6-9)21-13(15)16/h5-8,13H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZVCCDHKBNZYBKV-UHFFFAOYSA-N
XLogP3.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid
CID 57039745
N-(2-Fluoro-4-methylsulfanyl-phenyl)-malonamic acid methyl ester
CID 67234589
2-[(3,5-Difluorophenyl)carbamoyl]-2-methylbutanoic acid
CID 156828653
2-[(4-Fluorophenyl)carbamoyl]-2-methylbutanoic acid
CID 168256032
2-[4-(2,2-Dimethylpropanoylamino)phenyl]sulfanylacetic acid
CID 12102118
2-[[4-(Difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate
CID 2354164
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950884
(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide
CID 9179648
(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide
CID 9179650
4-[4-(Difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 17487717
N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide
CID 21204502
3-[4-[(3-Fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid
CID 22137936

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid (CID 2354165) is 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid?
The InChIKey is ZVCCDHKBNZYBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-3-14(4-2,12(19)20)11(18)17-9-5-7-10(8-6-9)21-13(15)16/h5-8,13H,3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid?
2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid has a molecular weight of 317.36 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid is sourced from PubChem (CID 2354165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).