1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile

C13H15NS — CID 110431275

IUPAC1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile
SMILESCSc1ccccc1C1(C#N)CCCC1
InChIInChI=1S/C13H15NS/c1-15-12-7-3-2-6-11(12)13(10-14)8-4-5-9-13/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyCRJWTWGOKXSTAR-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.74
Rot. Bonds2

About 1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile

1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile (PubChem CID 110431275) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile
PubChem CID110431275
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile
SMILESCSc1ccccc1C1(C#N)CCCC1
InChIInChI=1S/C13H15NS/c1-15-12-7-3-2-6-11(12)13(10-14)8-4-5-9-13/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyCRJWTWGOKXSTAR-UHFFFAOYSA-N
XLogP3.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile?
The IUPAC name of 1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile (CID 110431275) is 1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile is CSc1ccccc1C1(C#N)CCCC1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile?
The InChIKey is CRJWTWGOKXSTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-15-12-7-3-2-6-11(12)13(10-14)8-4-5-9-13/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile?
1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile has a molecular weight of 217.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 110431275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).