2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C16H15ClN2OS — CID 2055113

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H15ClN2OS/c1-11-7-13(9-20-2)15(8-18)16(19-11)21-10-12-3-5-14(17)6-4-12/h3-7H,9-10H2,1-2H3
InChIKeyYZHLLRXFAPBGJY-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.35
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 2055113) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID2055113
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H15ClN2OS/c1-11-7-13(9-20-2)15(8-18)16(19-11)21-10-12-3-5-14(17)6-4-12/h3-7H,9-10H2,1-2H3
InChIKeyYZHLLRXFAPBGJY-UHFFFAOYSA-N
XLogP4.35
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 2055113) is 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is YZHLLRXFAPBGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-11-7-13(9-20-2)15(8-18)16(19-11)21-10-12-3-5-14(17)6-4-12/h3-7H,9-10H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 318.83 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 2055113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).