[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate

C13H13F2NO3S — CID 6367339

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H13F2NO3S/c1-2-3-12(18)19-8-11(17)16-9-4-6-10(7-5-9)20-13(14)15/h2-7,13H,8H2,1H3,(H,16,17)/b3-2+
InChIKeyMBLMHZRECVJIRI-NSCUHMNNSA-N
MW301.31 g/mol
LogP3.06
Rot. Bonds6

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

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate (PubChem CID 6367339) has the molecular formula C13H13F2NO3S and a molecular weight of 301.31 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate
PubChem CID6367339
Molecular FormulaC13H13F2NO3S
Molecular Weight301.31 g/mol
Exact Mass301.06
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H13F2NO3S/c1-2-3-12(18)19-8-11(17)16-9-4-6-10(7-5-9)20-13(14)15/h2-7,13H,8H2,1H3,(H,16,17)/b3-2+
InChIKeyMBLMHZRECVJIRI-NSCUHMNNSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate (CID 6367339) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is MBLMHZRECVJIRI-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H13F2NO3S/c1-2-3-12(18)19-8-11(17)16-9-4-6-10(7-5-9)20-13(14)15/h2-7,13H,8H2,1H3,(H,16,17)/b3-2+.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 301.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 6367339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).