2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C16H13F3N2OS — CID 3303543

IUPAC2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H13F3N2OS/c1-3-23-15-12(9-20)13(16(17,18)19)8-14(21-15)10-4-6-11(22-2)7-5-10/h4-8H,3H2,1-2H3
InChIKeyVUFHYGBQKBESHC-UHFFFAOYSA-N
MW338.35 g/mol
LogP4.76
Rot. Bonds4

About 2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 3303543) has the molecular formula C16H13F3N2OS and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID3303543
Molecular FormulaC16H13F3N2OS
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H13F3N2OS/c1-3-23-15-12(9-20)13(16(17,18)19)8-14(21-15)10-4-6-11(22-2)7-5-10/h4-8H,3H2,1-2H3
InChIKeyVUFHYGBQKBESHC-UHFFFAOYSA-N
XLogP4.76
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 3303543) is 2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VUFHYGBQKBESHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2OS/c1-3-23-15-12(9-20)13(16(17,18)19)8-14(21-15)10-4-6-11(22-2)7-5-10/h4-8H,3H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 338.35 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3303543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).