3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile

C17H12F3NOS3 — CID 2740339

IUPAC3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C17H12F3NOS3/c1-23-16(24-2)12(9-21)14(22)13-8-11(10-6-4-3-5-7-10)15(25-13)17(18,19)20/h3-8H,1-2H3
InChIKeyNJNQYYWWOHSWRA-UHFFFAOYSA-N
MW399.48 g/mol
LogP6.08
Rot. Bonds5

About 3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile

3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile (PubChem CID 2740339) has the molecular formula C17H12F3NOS3 and a molecular weight of 399.48 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
PubChem CID2740339
Molecular FormulaC17H12F3NOS3
Molecular Weight399.48 g/mol
Exact Mass399.00
IUPAC Name3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C17H12F3NOS3/c1-23-16(24-2)12(9-21)14(22)13-8-11(10-6-4-3-5-7-10)15(25-13)17(18,19)20/h3-8H,1-2H3
InChIKeyNJNQYYWWOHSWRA-UHFFFAOYSA-N
XLogP6.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2-Fluorobenzoyl)-2-thienyl]acetonitrile
CID 2774431
2-[4-(Tert-butyl)benzoyl]-3-(2-thienyl)acrylonitrile
CID 5715389
1-[5-(4-Acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone
CID 44541231
2,2,2-Trifluoro-1-(5-phenylthiophen-2-yl)ethanone
CID 44543402
4-[5-(Trifluoroacetyl)thiophen-2-yl]benzonitrile
CID 44543404
(E)-2-benzoyl-3-thiophen-2-ylprop-2-enenitrile
CID 5939422
2-(5-Benzoylthiophen-2-yl)acetonitrile
CID 2767278
2-[1-(2-Methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile
CID 3723106
Propenone, 3-[5-trifluoromethyl-4-phenyl-2-thienyl)-1-(2-thienyl)-
CID 5370229
1-Thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 90355459
1-[5-(4-Fluorophenyl)thiophen-2-yl]ethan-1-one
CID 2783008
2-Amino-5-benzoyl-4,5-dihydro-4,2'-bithiophene-3-carbonitrile
CID 9549631

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile?
The IUPAC name of 3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile (CID 2740339) is 3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile.
What is the SMILES notation for 3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile?
The canonical SMILES for 3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile is CSC(SC)=C(C#N)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1.
What is the InChIKey of 3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile?
The InChIKey is NJNQYYWWOHSWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NOS3/c1-23-16(24-2)12(9-21)14(22)13-8-11(10-6-4-3-5-7-10)15(25-13)17(18,19)20/h3-8H,1-2H3.
What are the key properties of 3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile?
3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile has a molecular weight of 399.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 2740339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).