N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide

C11H11F2NOS — CID 78906718

IUPACN-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C11H11F2NOS/c1-2-5-10(15)14-8-6-3-4-7-9(8)16-11(12)13/h2-7,11H,1H3,(H,14,15)
InChIKeyQMADFWBARXDCHM-UHFFFAOYSA-N
MW243.28 g/mol
LogP3.52
Rot. Bonds4

About N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide

N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide (PubChem CID 78906718) has the molecular formula C11H11F2NOS and a molecular weight of 243.28 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide
PubChem CID78906718
Molecular FormulaC11H11F2NOS
Molecular Weight243.28 g/mol
Exact Mass243.05
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C11H11F2NOS/c1-2-5-10(15)14-8-6-3-4-7-9(8)16-11(12)13/h2-7,11H,1H3,(H,14,15)
InChIKeyQMADFWBARXDCHM-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate
CID 2330075
N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 43616310
2-[[(E)-but-2-enoyl]amino]benzenesulfonyl fluoride
CID 116814119
N-[2-(difluoromethylsulfanyl)phenyl]-2-sulfanylpropanamide
CID 107020226
2-bromo-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 63678703
N-[2-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 52896199
4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496077
N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide
CID 60842031
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 98601374
1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 94818398
2-(difluoromethylsulfanyl)-N-methylaniline
CID 28573572
2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide
CID 43105636

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide (CID 78906718) is N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide is CC=CC(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide?
The InChIKey is QMADFWBARXDCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NOS/c1-2-5-10(15)14-8-6-3-4-7-9(8)16-11(12)13/h2-7,11H,1H3,(H,14,15).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide?
N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide has a molecular weight of 243.28 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide is sourced from PubChem (CID 78906718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).