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

C15H19NS — CID 114017354

IUPAC5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile
SMILESCc1ccc(SC2CCCC(C)C2)c(C#N)c1
InChIInChI=1S/C15H19NS/c1-11-4-3-5-14(9-11)17-15-7-6-12(2)8-13(15)10-16/h6-8,11,14H,3-5,9H2,1-2H3
InChIKeyHJCFVAFEIJRYMD-UHFFFAOYSA-N
MW245.39 g/mol
LogP4.54
Rot. Bonds2

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

5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile (PubChem CID 114017354) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is 5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile
PubChem CID114017354
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC Name5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile
SMILESCc1ccc(SC2CCCC(C)C2)c(C#N)c1
InChIInChI=1S/C15H19NS/c1-11-4-3-5-14(9-11)17-15-7-6-12(2)8-13(15)10-16/h6-8,11,14H,3-5,9H2,1-2H3
InChIKeyHJCFVAFEIJRYMD-UHFFFAOYSA-N
XLogP4.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile?
The IUPAC name of 5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile (CID 114017354) is 5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile.
What is the SMILES notation for 5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile?
The canonical SMILES for 5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile is Cc1ccc(SC2CCCC(C)C2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile?
The InChIKey is HJCFVAFEIJRYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS/c1-11-4-3-5-14(9-11)17-15-7-6-12(2)8-13(15)10-16/h6-8,11,14H,3-5,9H2,1-2H3.
What are the key properties of 5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile?
5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile has a molecular weight of 245.39 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile is sourced from PubChem (CID 114017354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).