2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile

C14H11BrN2S — CID 845521

IUPAC2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCc2cccc(Br)c2)n1
InChIInChI=1S/C14H11BrN2S/c1-10-5-6-12(8-16)14(17-10)18-9-11-3-2-4-13(15)7-11/h2-7H,9H2,1H3
InChIKeyKTDCSCIKVSGLTH-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.32
Rot. Bonds3

About 2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile

2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (PubChem CID 845521) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
PubChem CID845521
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCc2cccc(Br)c2)n1
InChIInChI=1S/C14H11BrN2S/c1-10-5-6-12(8-16)14(17-10)18-9-11-3-2-4-13(15)7-11/h2-7H,9H2,1H3
InChIKeyKTDCSCIKVSGLTH-UHFFFAOYSA-N
XLogP4.32
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Pyridinecarbonitrile, 4,6-dimethyl-2-(methylthio)-
CID 676604
4-Methyl-2-(methylsulfanyl)-6-phenylpyridine-3-carbonitrile
CID 710280
2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489
6-(4-Bromophenyl)-2-(methylsulfinyl)-4-phenylnicotinonitrile
CID 1316704
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-[(4-Bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile
CID 1035851
4,6-Dimethyl-2-(2-methyl-benzylsulfanyl)-nicotinonitrile
CID 912926
2-[(2-Bromobenzyl)sulfanyl]-6-methyl-5,6,7,8-tetrahydro[1,6]naphthyridine-3-carbonitrile
CID 1002310
6-Methyl-2-(phenylsulfanyl)-4-(trifluoromethyl)nicotinonitrile
CID 1480202
2-[(Cyanomethyl)sulfanyl]-6-ethyl-5-methylnicotinonitrile
CID 1714105
3-[(6-Bromo-3-butyl-2-methyl-4-quinolinyl)thio]propanenitrile
CID 1880613
2-{[(Benzylsulfanyl)methyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile
CID 4671147

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (CID 845521) is 2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is Cc1ccc(C#N)c(SCc2cccc(Br)c2)n1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is KTDCSCIKVSGLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c1-10-5-6-12(8-16)14(17-10)18-9-11-3-2-4-13(15)7-11/h2-7H,9H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 319.23 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 845521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).