6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile

C11H22N2S — CID 106712545

IUPAC6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile
SMILESCC(N)CSCCCCC(C)(C)C#N
InChIInChI=1S/C11H22N2S/c1-10(13)8-14-7-5-4-6-11(2,3)9-12/h10H,4-8,13H2,1-3H3
InChIKeyPLMSZPKUWWPPHJ-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.79
Rot. Bonds7

About 6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile

6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile (PubChem CID 106712545) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile
PubChem CID106712545
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile
SMILESCC(N)CSCCCCC(C)(C)C#N
InChIInChI=1S/C11H22N2S/c1-10(13)8-14-7-5-4-6-11(2,3)9-12/h10H,4-8,13H2,1-3H3
InChIKeyPLMSZPKUWWPPHJ-UHFFFAOYSA-N
XLogP2.79
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile (CID 106712545) is 6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile is CC(N)CSCCCCC(C)(C)C#N.
What is the InChIKey of 6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile?
The InChIKey is PLMSZPKUWWPPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-10(13)8-14-7-5-4-6-11(2,3)9-12/h10H,4-8,13H2,1-3H3.
What are the key properties of 6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile?
6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile has a molecular weight of 214.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).