5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile

C14H16ClNS — CID 63538612

IUPAC5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile
SMILESCC1CCCC(Sc2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C14H16ClNS/c1-10-3-2-4-13(7-10)17-14-6-5-12(15)8-11(14)9-16/h5-6,8,10,13H,2-4,7H2,1H3
InChIKeyXHNSIFJTXXBFCJ-UHFFFAOYSA-N
MW265.81 g/mol
LogP4.88
Rot. Bonds2

About 5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile

5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile (PubChem CID 63538612) has the molecular formula C14H16ClNS and a molecular weight of 265.81 g/mol. Its IUPAC name is 5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile
PubChem CID63538612
Molecular FormulaC14H16ClNS
Molecular Weight265.81 g/mol
Exact Mass265.07
IUPAC Name5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile
SMILESCC1CCCC(Sc2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C14H16ClNS/c1-10-3-2-4-13(7-10)17-14-6-5-12(15)8-11(14)9-16/h5-6,8,10,13H,2-4,7H2,1H3
InChIKeyXHNSIFJTXXBFCJ-UHFFFAOYSA-N
XLogP4.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.81
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile
CID 114017354
3-chloro-4-(3-methylcyclohexyl)sulfanylaniline
CID 63537225
4-chloro-N'-hydroxy-2-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide
CID 55180427
2-(3-methylcyclohexyl)sulfanylpyridine-3-carbonitrile
CID 62721346
3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile
CID 82813123
1-[3-chloro-4-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine
CID 63532457
1-[5-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanol
CID 82973207
[2-chloro-6-(3-methylcyclohexyl)sulfanylphenyl]methanamine
CID 62720819
2-cyclobutylsulfanylbenzonitrile
CID 117281596
2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63538767
2-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79877541
[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol
CID 63835168

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile?
The IUPAC name of 5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile (CID 63538612) is 5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile.
What is the SMILES notation for 5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile?
The canonical SMILES for 5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile is CC1CCCC(Sc2ccc(Cl)cc2C#N)C1.
What is the InChIKey of 5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile?
The InChIKey is XHNSIFJTXXBFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNS/c1-10-3-2-4-13(7-10)17-14-6-5-12(15)8-11(14)9-16/h5-6,8,10,13H,2-4,7H2,1H3.
What are the key properties of 5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile?
5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile has a molecular weight of 265.81 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile is sourced from PubChem (CID 63538612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).