2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H22N2S — CID 63538767

IUPAC2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1CCCC(Sc2nc3c(cc2C#N)CCCC3)C1
InChIInChI=1S/C17H22N2S/c1-12-5-4-7-15(9-12)20-17-14(11-18)10-13-6-2-3-8-16(13)19-17/h10,12,15H,2-9H2,1H3
InChIKeyAGFANGJISXLZAB-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.50
Rot. Bonds2

About 2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 63538767) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID63538767
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1CCCC(Sc2nc3c(cc2C#N)CCCC3)C1
InChIInChI=1S/C17H22N2S/c1-12-5-4-7-15(9-12)20-17-14(11-18)10-13-6-2-3-8-16(13)19-17/h10,12,15H,2-9H2,1H3
InChIKeyAGFANGJISXLZAB-UHFFFAOYSA-N
XLogP4.50
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyloxolan-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 107749225
2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3341805
2-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79877541
2-(3-methylcyclohexyl)sulfanylpyridine-3-carbonitrile
CID 62721346
2-(2,4-dimethylpiperidin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 62330008
2-(4-methylcyclohexyl)oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63510855
3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile
CID 82813123
2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7439440
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78831023
2-(4-methylazepan-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63627036
2-[cyclopentyl(methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 54940936
2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 64723768

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 63538767) is 2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC1CCCC(Sc2nc3c(cc2C#N)CCCC3)C1.
What is the InChIKey of 2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is AGFANGJISXLZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-12-5-4-7-15(9-12)20-17-14(11-18)10-13-6-2-3-8-16(13)19-17/h10,12,15H,2-9H2,1H3.
What are the key properties of 2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 286.44 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 63538767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).