2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile

C10H19NS — CID 65257083

IUPAC2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile
SMILESCC(C)CSCCC(C)(C)C#N
InChIInChI=1S/C10H19NS/c1-9(2)7-12-6-5-10(3,4)8-11/h9H,5-7H2,1-4H3
InChIKeyNQSUWMGRYRPPAV-UHFFFAOYSA-N
MW185.34 g/mol
LogP3.32
Rot. Bonds5

About 2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile

2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile (PubChem CID 65257083) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile
PubChem CID65257083
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile
SMILESCC(C)CSCCC(C)(C)C#N
InChIInChI=1S/C10H19NS/c1-9(2)7-12-6-5-10(3,4)8-11/h9H,5-7H2,1-4H3
InChIKeyNQSUWMGRYRPPAV-UHFFFAOYSA-N
XLogP3.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 53.32
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 2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile (CID 65257083) is 2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile is CC(C)CSCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile?
The InChIKey is NQSUWMGRYRPPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-9(2)7-12-6-5-10(3,4)8-11/h9H,5-7H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile?
2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile has a molecular weight of 185.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile is sourced from PubChem (CID 65257083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).