6-amino-2-methyl-2-methylsulfanylhexanenitrile

C8H16N2S — CID 145075262

IUPAC6-amino-2-methyl-2-methylsulfanylhexanenitrile
SMILESCSC(C)(C#N)CCCCN
InChIInChI=1S/C8H16N2S/c1-8(7-10,11-2)5-3-4-6-9/h3-6,9H2,1-2H3
InChIKeyBSGWDHROPJQUBF-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.76
Rot. Bonds5

About 6-amino-2-methyl-2-methylsulfanylhexanenitrile

6-amino-2-methyl-2-methylsulfanylhexanenitrile (PubChem CID 145075262) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 6-amino-2-methyl-2-methylsulfanylhexanenitrile.

Molecular Properties

Compound Name6-amino-2-methyl-2-methylsulfanylhexanenitrile
PubChem CID145075262
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name6-amino-2-methyl-2-methylsulfanylhexanenitrile
SMILESCSC(C)(C#N)CCCCN
InChIInChI=1S/C8H16N2S/c1-8(7-10,11-2)5-3-4-6-9/h3-6,9H2,1-2H3
InChIKeyBSGWDHROPJQUBF-UHFFFAOYSA-N
XLogP1.76
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.76
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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Related Compounds

12,12-dimethyltridecan-1-amine
CID 87103604
5,5-dimethylhexan-1-amine;hydrochloride
CID 143616686
18,18-dimethylnonadecan-1-amine
CID 53249240
hexane-1,5,5-triamine
CID 23298659
3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile
CID 126634203
18,18-dimethylnonadecan-1-amine;hydrofluoride
CID 173042311
CID 160729242
CID 160729242
4,4-dimethylpentan-1-amine
CID 14454757
11-methyldodecane-1,11-diamine;propane
CID 145179809
[(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate
CID 135195743
hexane-1,6-diamine;platinum
CID 87698683
6-(2-aminoethylsulfinyl)-2,2-dimethylhexanenitrile
CID 106714842

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-2-methylsulfanylhexanenitrile?
The IUPAC name of 6-amino-2-methyl-2-methylsulfanylhexanenitrile (CID 145075262) is 6-amino-2-methyl-2-methylsulfanylhexanenitrile.
What is the SMILES notation for 6-amino-2-methyl-2-methylsulfanylhexanenitrile?
The canonical SMILES for 6-amino-2-methyl-2-methylsulfanylhexanenitrile is CSC(C)(C#N)CCCCN.
What is the InChIKey of 6-amino-2-methyl-2-methylsulfanylhexanenitrile?
The InChIKey is BSGWDHROPJQUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-8(7-10,11-2)5-3-4-6-9/h3-6,9H2,1-2H3.
What are the key properties of 6-amino-2-methyl-2-methylsulfanylhexanenitrile?
6-amino-2-methyl-2-methylsulfanylhexanenitrile has a molecular weight of 172.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-2-methylsulfanylhexanenitrile is sourced from PubChem (CID 145075262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).