(E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C13H14F3NOS — CID 153347012

IUPAC(E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCSNC(=O)/C(C)=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NOS/c1-3-19-17-12(18)9(2)8-10-4-6-11(7-5-10)13(14,15)16/h4-8H,3H2,1-2H3,(H,17,18)/b9-8+
InChIKeyGOYJRXMYSLVVNG-CMDGGOBGSA-N
MW289.32 g/mol
LogP3.89
Rot. Bonds4

About (E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 153347012) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is (E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID153347012
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name(E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCSNC(=O)/C(C)=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NOS/c1-3-19-17-12(18)9(2)8-10-4-6-11(7-5-10)13(14,15)16/h4-8H,3H2,1-2H3,(H,17,18)/b9-8+
InChIKeyGOYJRXMYSLVVNG-CMDGGOBGSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-nitrosoprop-1-enyl]-4-(trifluoromethyl)benzene
CID 166931724
(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932
N-tert-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 79341054
(E)-3-(4-hydroxyphenyl)-N,2-dimethylprop-2-enamide
CID 118606325
(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
CID 22813555
N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 174961803
(E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 138624935
1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene
CID 44604603
N-propyl-N'-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 126006156
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 154420717
ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
CID 101488311
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 153347012) is (E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCSNC(=O)/C(C)=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is GOYJRXMYSLVVNG-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-3-19-17-12(18)9(2)8-10-4-6-11(7-5-10)13(14,15)16/h4-8H,3H2,1-2H3,(H,17,18)/b9-8+.
What are the key properties of (E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 289.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 153347012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).