methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate

C14H17F2NO2S — CID 103232608

IUPACmethyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1ccccc1SC(F)F)C(=O)OC
InChIInChI=1S/C14H17F2NO2S/c1-3-10(13(18)19-2)8-9-17-11-6-4-5-7-12(11)20-14(15)16/h4-8,14,17H,3,9H2,1-2H3/b10-8-
InChIKeyAWOGMESBTBKLDB-NTMALXAHSA-N
MW301.36 g/mol
LogP3.92
Rot. Bonds7

About methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate

methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate (PubChem CID 103232608) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate
PubChem CID103232608
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Namemethyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1ccccc1SC(F)F)C(=O)OC
InChIInChI=1S/C14H17F2NO2S/c1-3-10(13(18)19-2)8-9-17-11-6-4-5-7-12(11)20-14(15)16/h4-8,14,17H,3,9H2,1-2H3/b10-8-
InChIKeyAWOGMESBTBKLDB-NTMALXAHSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.92
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

methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
CID 103235876
methyl (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978
methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 103232098
methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
CID 103242673
methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate
CID 43377840
methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate
CID 103263662
(E)-4-[2-(difluoromethylsulfanyl)anilino]but-2-enoic acid
CID 103232604
methyl (Z)-2-ethyl-4-(2-fluoro-4-methylanilino)but-2-enoate
CID 103236318
methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
CID 77102155
N-[(E)-3-chloroprop-2-enyl]-2-(difluoromethylsulfanyl)aniline
CID 107899594
methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
CID 103232175
N-[2-[2-(difluoromethylsulfanyl)anilino]ethyl]acetamide
CID 107529067

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate (CID 103232608) is methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate is CC/C(=C/CNc1ccccc1SC(F)F)C(=O)OC.
What is the InChIKey of methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate?
The InChIKey is AWOGMESBTBKLDB-NTMALXAHSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c1-3-10(13(18)19-2)8-9-17-11-6-4-5-7-12(11)20-14(15)16/h4-8,14,17H,3,9H2,1-2H3/b10-8-.
What are the key properties of methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate?
methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate has a molecular weight of 301.36 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103232608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).