(E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate

C11H8F2NO3S- — CID 2330075

IUPAC(E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C11H9F2NO3S/c12-11(13)18-8-4-2-1-3-7(8)14-9(15)5-6-10(16)17/h1-6,11H,(H,14,15)(H,16,17)/p-1/b6-5+
InChIKeyZQVPZEMNCOQEAU-AATRIKPKSA-M
MW272.25 g/mol
LogP1.25
Rot. Bonds5

About (E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate

(E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate (PubChem CID 2330075) has the molecular formula C11H8F2NO3S- and a molecular weight of 272.25 g/mol. Its IUPAC name is (E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate
PubChem CID2330075
Molecular FormulaC11H8F2NO3S-
Molecular Weight272.25 g/mol
Exact Mass272.02
IUPAC Name(E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C11H9F2NO3S/c12-11(13)18-8-4-2-1-3-7(8)14-9(15)5-6-10(16)17/h1-6,11H,(H,14,15)(H,16,17)/p-1/b6-5+
InChIKeyZQVPZEMNCOQEAU-AATRIKPKSA-M
XLogP1.25
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide
CID 78906718
N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 43616310
(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate
CID 6079917
4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate
CID 4092400
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 98601374
2-bromo-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 63678703
N-[2-(difluoromethylsulfanyl)phenyl]-2-sulfanylpropanamide
CID 107020226
N-[2-(difluoromethylsulfanyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78910823
N-[2-(difluoromethylsulfanyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 47332414
N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide
CID 60842031
N-[2-(difluoromethylsulfanyl)phenyl]-3,5-difluorobenzamide
CID 26180912
4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496077

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate (CID 2330075) is (E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate is O=C([O-])/C=C/C(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of (E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate?
The InChIKey is ZQVPZEMNCOQEAU-AATRIKPKSA-M. The full InChI is InChI=1S/C11H9F2NO3S/c12-11(13)18-8-4-2-1-3-7(8)14-9(15)5-6-10(16)17/h1-6,11H,(H,14,15)(H,16,17)/p-1/b6-5+.
What are the key properties of (E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate?
(E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate has a molecular weight of 272.25 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 2330075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).