2-pentylsulfanylcyclohexane-1-carbonitrile

C12H21NS — CID 107749483

IUPAC2-pentylsulfanylcyclohexane-1-carbonitrile
SMILESCCCCCSC1CCCCC1C#N
InChIInChI=1S/C12H21NS/c1-2-3-6-9-14-12-8-5-4-7-11(12)10-13/h11-12H,2-9H2,1H3
InChIKeyLKLBSVOQEVNQME-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.99
Rot. Bonds5

About 2-pentylsulfanylcyclohexane-1-carbonitrile

2-pentylsulfanylcyclohexane-1-carbonitrile (PubChem CID 107749483) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 2-pentylsulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-pentylsulfanylcyclohexane-1-carbonitrile
PubChem CID107749483
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name2-pentylsulfanylcyclohexane-1-carbonitrile
SMILESCCCCCSC1CCCCC1C#N
InChIInChI=1S/C12H21NS/c1-2-3-6-9-14-12-8-5-4-7-11(12)10-13/h11-12H,2-9H2,1H3
InChIKeyLKLBSVOQEVNQME-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 2-pentylsulfanylcyclohexane-1-carbonitrile (CID 107749483) is 2-pentylsulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-pentylsulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-pentylsulfanylcyclohexane-1-carbonitrile is CCCCCSC1CCCCC1C#N.
What is the InChIKey of 2-pentylsulfanylcyclohexane-1-carbonitrile?
The InChIKey is LKLBSVOQEVNQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-2-3-6-9-14-12-8-5-4-7-11(12)10-13/h11-12H,2-9H2,1H3.
What are the key properties of 2-pentylsulfanylcyclohexane-1-carbonitrile?
2-pentylsulfanylcyclohexane-1-carbonitrile has a molecular weight of 211.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 107749483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).