4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile

C12H21NS — CID 65256662

IUPAC4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSCC1CCCC1
InChIInChI=1S/C12H21NS/c1-12(2,10-13)7-8-14-9-11-5-3-4-6-11/h11H,3-9H2,1-2H3
InChIKeyHQOVMTNQLZKTPO-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.85
Rot. Bonds5

About 4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile

4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile (PubChem CID 65256662) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile
PubChem CID65256662
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSCC1CCCC1
InChIInChI=1S/C12H21NS/c1-12(2,10-13)7-8-14-9-11-5-3-4-6-11/h11H,3-9H2,1-2H3
InChIKeyHQOVMTNQLZKTPO-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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 4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile (CID 65256662) is 4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCSCC1CCCC1.
What is the InChIKey of 4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile?
The InChIKey is HQOVMTNQLZKTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-12(2,10-13)7-8-14-9-11-5-3-4-6-11/h11H,3-9H2,1-2H3.
What are the key properties of 4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile?
4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile has a molecular weight of 211.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65256662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).