2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile

C13H25NS — CID 106832432

IUPAC2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile
SMILESCC(C)C(C)SCCCCC(C)(C)C#N
InChIInChI=1S/C13H25NS/c1-11(2)12(3)15-9-7-6-8-13(4,5)10-14/h11-12H,6-9H2,1-5H3
InChIKeyWOAGVQMTAGRFEL-UHFFFAOYSA-N
MW227.42 g/mol
LogP4.48
Rot. Bonds7

About 2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile

2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile (PubChem CID 106832432) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile
PubChem CID106832432
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile
SMILESCC(C)C(C)SCCCCC(C)(C)C#N
InChIInChI=1S/C13H25NS/c1-11(2)12(3)15-9-7-6-8-13(4,5)10-14/h11-12H,6-9H2,1-5H3
InChIKeyWOAGVQMTAGRFEL-UHFFFAOYSA-N
XLogP4.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 54.48
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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Related Compounds

6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712669
2-amino-2-methyl-5-(3-methylbutan-2-ylsulfanyl)pentanenitrile
CID 107755001
6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712656
5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile
CID 66219584
6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712545
2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile
CID 107771673
2-amino-2-methyl-6-(3-methylbutan-2-ylsulfanyl)hexan-1-ol
CID 107764728
6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712657
6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile
CID 106712664
6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714624
2-(4-bromobutylsulfanyl)-3-methylbutane
CID 107746902
2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile
CID 103749732

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile (CID 106832432) is 2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile is CC(C)C(C)SCCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile?
The InChIKey is WOAGVQMTAGRFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-11(2)12(3)15-9-7-6-8-13(4,5)10-14/h11-12H,6-9H2,1-5H3.
What are the key properties of 2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile?
2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile has a molecular weight of 227.42 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile is sourced from PubChem (CID 106832432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).