6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

C8H7F3N2S — CID 141149647

IUPAC6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
SMILESCC1=CC(C(F)(F)F)=C(C#N)C(S)N1
InChIInChI=1S/C8H7F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2,7,13-14H,1H3
InChIKeySCFPPHFCKGPZCX-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.13
Rot. Bonds

About 6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile (PubChem CID 141149647) has the molecular formula C8H7F3N2S and a molecular weight of 220.22 g/mol. Its IUPAC name is 6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
PubChem CID141149647
Molecular FormulaC8H7F3N2S
Molecular Weight220.22 g/mol
Exact Mass220.03
IUPAC Name6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
SMILESCC1=CC(C(F)(F)F)=C(C#N)C(S)N1
InChIInChI=1S/C8H7F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2,7,13-14H,1H3
InChIKeySCFPPHFCKGPZCX-UHFFFAOYSA-N
XLogP2.13
TPSA35.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile (CID 141149647) is 6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile is CC1=CC(C(F)(F)F)=C(C#N)C(S)N1.
What is the InChIKey of 6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile?
The InChIKey is SCFPPHFCKGPZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2,7,13-14H,1H3.
What are the key properties of 6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile?
6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile has a molecular weight of 220.22 g/mol, XLogP of 2.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 141149647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).