2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile

C13H21NOS — CID 64692762

IUPAC2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(S(=O)C2CCCC2)C1
InChIInChI=1S/C13H21NOS/c1-10-6-7-11(9-14)13(8-10)16(15)12-4-2-3-5-12/h10-13H,2-8H2,1H3
InChIKeyPDPGGHMQTZAKFJ-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.01
Rot. Bonds2

About 2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile

2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile (PubChem CID 64692762) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile
PubChem CID64692762
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(S(=O)C2CCCC2)C1
InChIInChI=1S/C13H21NOS/c1-10-6-7-11(9-14)13(8-10)16(15)12-4-2-3-5-12/h10-13H,2-8H2,1H3
InChIKeyPDPGGHMQTZAKFJ-UHFFFAOYSA-N
XLogP3.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile (CID 64692762) is 2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)C(S(=O)C2CCCC2)C1.
What is the InChIKey of 2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile?
The InChIKey is PDPGGHMQTZAKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10-6-7-11(9-14)13(8-10)16(15)12-4-2-3-5-12/h10-13H,2-8H2,1H3.
What are the key properties of 2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile?
2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile has a molecular weight of 239.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64692762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).