3-(cyclopentylmethylsulfanyl)propanenitrile

C9H15NS — CID 63119318

IUPAC3-(cyclopentylmethylsulfanyl)propanenitrile
SMILESN#CCCSCC1CCCC1
InChIInChI=1S/C9H15NS/c10-6-3-7-11-8-9-4-1-2-5-9/h9H,1-5,7-8H2
InChIKeyKOPBJPKCUZIDBN-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.82
Rot. Bonds4

About 3-(cyclopentylmethylsulfanyl)propanenitrile

3-(cyclopentylmethylsulfanyl)propanenitrile (PubChem CID 63119318) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)propanenitrile.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)propanenitrile
PubChem CID63119318
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name3-(cyclopentylmethylsulfanyl)propanenitrile
SMILESN#CCCSCC1CCCC1
InChIInChI=1S/C9H15NS/c10-6-3-7-11-8-9-4-1-2-5-9/h9H,1-5,7-8H2
InChIKeyKOPBJPKCUZIDBN-UHFFFAOYSA-N
XLogP2.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.82
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 3-(cyclopentylmethylsulfanyl)propanenitrile?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)propanenitrile (CID 63119318) is 3-(cyclopentylmethylsulfanyl)propanenitrile.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)propanenitrile?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)propanenitrile is N#CCCSCC1CCCC1.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)propanenitrile?
The InChIKey is KOPBJPKCUZIDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c10-6-3-7-11-8-9-4-1-2-5-9/h9H,1-5,7-8H2.
What are the key properties of 3-(cyclopentylmethylsulfanyl)propanenitrile?
3-(cyclopentylmethylsulfanyl)propanenitrile has a molecular weight of 169.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)propanenitrile is sourced from PubChem (CID 63119318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).