2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol

C11H12F3NS — CID 89153871

IUPAC2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol
SMILESC=CC1NC(C(F)(F)F)=CC(S)=C1/C=C\C
InChIInChI=1S/C11H12F3NS/c1-3-5-7-8(4-2)15-10(6-9(7)16)11(12,13)14/h3-6,8,15-16H,2H2,1H3/b5-3-
InChIKeyNISLVWJXEUXZGN-HYXAFXHYSA-N
MW247.28 g/mol
LogP3.35
Rot. Bonds2

About 2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol

2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol (PubChem CID 89153871) has the molecular formula C11H12F3NS and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol.

Molecular Properties

Compound Name2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol
PubChem CID89153871
Molecular FormulaC11H12F3NS
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol
SMILESC=CC1NC(C(F)(F)F)=CC(S)=C1/C=C\C
InChIInChI=1S/C11H12F3NS/c1-3-5-7-8(4-2)15-10(6-9(7)16)11(12,13)14/h3-6,8,15-16H,2H2,1H3/b5-3-
InChIKeyNISLVWJXEUXZGN-HYXAFXHYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol?
The IUPAC name of 2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol (CID 89153871) is 2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol.
What is the SMILES notation for 2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol?
The canonical SMILES for 2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol is C=CC1NC(C(F)(F)F)=CC(S)=C1/C=C\C.
What is the InChIKey of 2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol?
The InChIKey is NISLVWJXEUXZGN-HYXAFXHYSA-N. The full InChI is InChI=1S/C11H12F3NS/c1-3-5-7-8(4-2)15-10(6-9(7)16)11(12,13)14/h3-6,8,15-16H,2H2,1H3/b5-3-.
What are the key properties of 2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol?
2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol has a molecular weight of 247.28 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol is sourced from PubChem (CID 89153871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).