2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile

C15H28N2S — CID 55111276

IUPAC2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile
SMILESCNC(C)(C#N)CCCCSC1CCCC(C)C1
InChIInChI=1S/C15H28N2S/c1-13-7-6-8-14(11-13)18-10-5-4-9-15(2,12-16)17-3/h13-14,17H,4-11H2,1-3H3
InChIKeyHKFMTHZTOCMVNV-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.97
Rot. Bonds7

About 2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile

2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile (PubChem CID 55111276) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile
PubChem CID55111276
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile
SMILESCNC(C)(C#N)CCCCSC1CCCC(C)C1
InChIInChI=1S/C15H28N2S/c1-13-7-6-8-14(11-13)18-10-5-4-9-15(2,12-16)17-3/h13-14,17H,4-11H2,1-3H3
InChIKeyHKFMTHZTOCMVNV-UHFFFAOYSA-N
XLogP3.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.97
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 2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile (CID 55111276) is 2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile is CNC(C)(C#N)CCCCSC1CCCC(C)C1.
What is the InChIKey of 2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile?
The InChIKey is HKFMTHZTOCMVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-13-7-6-8-14(11-13)18-10-5-4-9-15(2,12-16)17-3/h13-14,17H,4-11H2,1-3H3.
What are the key properties of 2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile?
2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile has a molecular weight of 268.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile is sourced from PubChem (CID 55111276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).