2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile

C15H13FN2OS — CID 111629972

IUPAC2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile
SMILESCc1cc(F)ccc1C(O)CSc1cc(C#N)ccn1
InChIInChI=1S/C15H13FN2OS/c1-10-6-12(16)2-3-13(10)14(19)9-20-15-7-11(8-17)4-5-18-15/h2-7,14,19H,9H2,1H3
InChIKeyJFIGNRDIKKBQJZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.23
Rot. Bonds4

About 2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile

2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile (PubChem CID 111629972) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile
PubChem CID111629972
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile
SMILESCc1cc(F)ccc1C(O)CSc1cc(C#N)ccn1
InChIInChI=1S/C15H13FN2OS/c1-10-6-12(16)2-3-13(10)14(19)9-20-15-7-11(8-17)4-5-18-15/h2-7,14,19H,9H2,1H3
InChIKeyJFIGNRDIKKBQJZ-UHFFFAOYSA-N
XLogP3.23
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile (CID 111629972) is 2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile is Cc1cc(F)ccc1C(O)CSc1cc(C#N)ccn1.
What is the InChIKey of 2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile?
The InChIKey is JFIGNRDIKKBQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c1-10-6-12(16)2-3-13(10)14(19)9-20-15-7-11(8-17)4-5-18-15/h2-7,14,19H,9H2,1H3.
What are the key properties of 2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile?
2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 111629972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).