2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile

C17H15ClN2OS — CID 745544

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c(C)c1C
InChIInChI=1S/C17H15ClN2OS/c1-10-11(2)15(8-19)17(20-12(10)3)22-9-16(21)13-4-6-14(18)7-5-13/h4-7H,9H2,1-3H3
InChIKeyUZTCHWJQTCYPPK-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.51
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile (PubChem CID 745544) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
PubChem CID745544
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c(C)c1C
InChIInChI=1S/C17H15ClN2OS/c1-10-11(2)15(8-19)17(20-12(10)3)22-9-16(21)13-4-6-14(18)7-5-13/h4-7H,9H2,1-3H3
InChIKeyUZTCHWJQTCYPPK-UHFFFAOYSA-N
XLogP4.51
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile (CID 745544) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile is Cc1nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c(C)c1C.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The InChIKey is UZTCHWJQTCYPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-10-11(2)15(8-19)17(20-12(10)3)22-9-16(21)13-4-6-14(18)7-5-13/h4-7H,9H2,1-3H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile has a molecular weight of 330.84 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile is sourced from PubChem (CID 745544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).