2-benzylsulfanylcyclohexane-1-carbonitrile

C14H17NS — CID 43292997

IUPAC2-benzylsulfanylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1SCc1ccccc1
InChIInChI=1S/C14H17NS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-9,11H2
InChIKeyXJWGWYZAISJMOR-UHFFFAOYSA-N
MW231.36 g/mol
LogP4.00
Rot. Bonds3

About 2-benzylsulfanylcyclohexane-1-carbonitrile

2-benzylsulfanylcyclohexane-1-carbonitrile (PubChem CID 43292997) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-benzylsulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanylcyclohexane-1-carbonitrile
PubChem CID43292997
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name2-benzylsulfanylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1SCc1ccccc1
InChIInChI=1S/C14H17NS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-9,11H2
InChIKeyXJWGWYZAISJMOR-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile
CID 62769994
trans-(1R,2R)-2-benzylsulfanylcyclopentan-1-ol
CID 14194460
2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292999
2-benzylsulfanyl-N-ethylcyclohexan-1-amine
CID 64621977
2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile
CID 55220522
2-benzylsulfanyl-N-ethylcyclooctan-1-amine
CID 64620030
2-benzylsulfanylcyclopentane-1-carboxylic acid
CID 56618093
cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate
CID 11651860
cyclopropylsulfanylmethylbenzene
CID 12820210
2-(2-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile
CID 61296540
2-(3-phenylpropylamino)cyclohexane-1-carbonitrile
CID 62742230
2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile
CID 43293235

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 2-benzylsulfanylcyclohexane-1-carbonitrile (CID 43292997) is 2-benzylsulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-benzylsulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-benzylsulfanylcyclohexane-1-carbonitrile is N#CC1CCCCC1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanylcyclohexane-1-carbonitrile?
The InChIKey is XJWGWYZAISJMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-9,11H2.
What are the key properties of 2-benzylsulfanylcyclohexane-1-carbonitrile?
2-benzylsulfanylcyclohexane-1-carbonitrile has a molecular weight of 231.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43292997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).