6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H15F3N2O2S — CID 4778326

IUPAC6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=CCSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H15F3N2O2S/c1-4-7-26-17-12(10-22)13(18(19,20)21)9-14(23-17)11-5-6-15(24-2)16(8-11)25-3/h4-6,8-9H,1,7H2,2-3H3
InChIKeyJGFUBAQTWVOHDE-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.93
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4778326) has the molecular formula C18H15F3N2O2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4778326
Molecular FormulaC18H15F3N2O2S
Molecular Weight380.39 g/mol
Exact Mass380.08
IUPAC Name6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=CCSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H15F3N2O2S/c1-4-7-26-17-12(10-22)13(18(19,20)21)9-14(23-17)11-5-6-15(24-2)16(8-11)25-3/h4-6,8-9H,1,7H2,2-3H3
InChIKeyJGFUBAQTWVOHDE-UHFFFAOYSA-N
XLogP4.93
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4778326) is 6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is C=CCSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JGFUBAQTWVOHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S/c1-4-7-26-17-12(10-22)13(18(19,20)21)9-14(23-17)11-5-6-15(24-2)16(8-11)25-3/h4-6,8-9H,1,7H2,2-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 380.39 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4778326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).