6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H11F3N2O2S — CID 2216825

IUPAC6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H11F3N2O2S/c1-2-5-25-16-11(8-21)12(17(18,19)20)7-13(22-16)10-3-4-14-15(6-10)24-9-23-14/h2-4,6-7H,1,5,9H2
InChIKeyNDUGPIMJRINQGZ-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.65
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2216825) has the molecular formula C17H11F3N2O2S and a molecular weight of 364.35 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2216825
Molecular FormulaC17H11F3N2O2S
Molecular Weight364.35 g/mol
Exact Mass364.05
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H11F3N2O2S/c1-2-5-25-16-11(8-21)12(17(18,19)20)7-13(22-16)10-3-4-14-15(6-10)24-9-23-14/h2-4,6-7H,1,5,9H2
InChIKeyNDUGPIMJRINQGZ-UHFFFAOYSA-N
XLogP4.65
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.65
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-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2216825) is 6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is C=CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is NDUGPIMJRINQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2S/c1-2-5-25-16-11(8-21)12(17(18,19)20)7-13(22-16)10-3-4-14-15(6-10)24-9-23-14/h2-4,6-7H,1,5,9H2.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 364.35 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2216825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).