2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile

C13H21NS — CID 55220522

IUPAC2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1SCC1CCCC1
InChIInChI=1S/C13H21NS/c14-9-12-7-3-4-8-13(12)15-10-11-5-1-2-6-11/h11-13H,1-8,10H2
InChIKeyPNBXMONGWRVWIU-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.99
Rot. Bonds3

About 2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile

2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile (PubChem CID 55220522) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile
PubChem CID55220522
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1SCC1CCCC1
InChIInChI=1S/C13H21NS/c14-9-12-7-3-4-8-13(12)15-10-11-5-1-2-6-11/h11-13H,1-8,10H2
InChIKeyPNBXMONGWRVWIU-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzylsulfanylcyclohexane-1-carbonitrile
CID 43292997
2-propylsulfanylcyclopentane-1-carbonitrile
CID 43293227
2-pentylsulfanylcyclohexane-1-carbonitrile
CID 107749483
2-(2-methylpropylsulfanyl)cyclopentane-1-carbonitrile
CID 43293262
2-(cyclopentylmethylsulfanyl)cyclopentan-1-amine
CID 64625788
trans-(1R,2R)-cyclohexane-1,2-dicarbonitrile
CID 12656927
2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile
CID 62769994
cyclopentane-1,2-dicarbonitrile
CID 19807606
methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777457
3-(cyclopentylmethylsulfanyl)propanenitrile
CID 63119318
3-(cyclopentylmethylsulfanyl)azetidine
CID 63120225
N-(2-cyanocyclopentyl)-2-cyclopentylacetamide
CID 62961621

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile (CID 55220522) is 2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile is N#CC1CCCCC1SCC1CCCC1.
What is the InChIKey of 2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile?
The InChIKey is PNBXMONGWRVWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c14-9-12-7-3-4-8-13(12)15-10-11-5-1-2-6-11/h11-13H,1-8,10H2.
What are the key properties of 2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile?
2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile has a molecular weight of 223.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfanyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 55220522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).