2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate

C14H16F2NO3S- — CID 2354164

IUPAC2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate
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)/p-1
InChIKeyZVCCDHKBNZYBKV-UHFFFAOYSA-M
MW316.35 g/mol
LogP2.50
Rot. Bonds7

About 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate

2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate (PubChem CID 2354164) has the molecular formula C14H16F2NO3S- and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate
PubChem CID2354164
Molecular FormulaC14H16F2NO3S-
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Name2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate
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)/p-1
InChIKeyZVCCDHKBNZYBKV-UHFFFAOYSA-M
XLogP2.50
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate?
The IUPAC name of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate (CID 2354164) is 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate.
What is the SMILES notation for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate?
The canonical SMILES for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate is CCC(CC)(C(=O)[O-])C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate?
The InChIKey is ZVCCDHKBNZYBKV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate?
2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate has a molecular weight of 316.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate is sourced from PubChem (CID 2354164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).