3-[methyl(9-sulfanylnonyl)amino]propanenitrile

C13H26N2S — CID 105343994

IUPAC3-[methyl(9-sulfanylnonyl)amino]propanenitrile
SMILESCN(CCC#N)CCCCCCCCCS
InChIInChI=1S/C13H26N2S/c1-15(12-9-10-14)11-7-5-3-2-4-6-8-13-16/h16H,2-9,11-13H2,1H3
InChIKeyOWBMPHABBAEVRF-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.49
Rot. Bonds11

About 3-[methyl(9-sulfanylnonyl)amino]propanenitrile

3-[methyl(9-sulfanylnonyl)amino]propanenitrile (PubChem CID 105343994) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 3-[methyl(9-sulfanylnonyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl(9-sulfanylnonyl)amino]propanenitrile
PubChem CID105343994
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name3-[methyl(9-sulfanylnonyl)amino]propanenitrile
SMILESCN(CCC#N)CCCCCCCCCS
InChIInChI=1S/C13H26N2S/c1-15(12-9-10-14)11-7-5-3-2-4-6-8-13-16/h16H,2-9,11-13H2,1H3
InChIKeyOWBMPHABBAEVRF-UHFFFAOYSA-N
XLogP3.49
TPSA27.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile
CID 71396739
9-[butyl(methyl)amino]nonane-1-thiol
CID 105344024
5-[methyl(6-sulfanylhexyl)amino]pentan-1-ol
CID 107207379
2-[methyl(9-sulfanylnonyl)amino]ethanol
CID 105344075
3-[methyl(4-methylpentyl)amino]propanenitrile
CID 83156286
3-[hexyl(methyl)amino]propane-1-thiol
CID 23362422
3-[3,3-dimethylbutyl(methyl)amino]propanenitrile
CID 60684407
3-[methyl(3-methylnonyl)amino]propanenitrile
CID 170108010
4-(dimethylamino)butanenitrile;hydrobromide
CID 46786342
5-[2,2-difluoroethyl(methyl)amino]pentanenitrile
CID 115611801
N-(2-cyanoethyl)-3-[2-(dimethylamino)ethyl-methylamino]-N-methylpropanamide
CID 55228110
3-[2-cyanoethyl(hexyl)amino]propanenitrile
CID 16733110

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(9-sulfanylnonyl)amino]propanenitrile?
The IUPAC name of 3-[methyl(9-sulfanylnonyl)amino]propanenitrile (CID 105343994) is 3-[methyl(9-sulfanylnonyl)amino]propanenitrile.
What is the SMILES notation for 3-[methyl(9-sulfanylnonyl)amino]propanenitrile?
The canonical SMILES for 3-[methyl(9-sulfanylnonyl)amino]propanenitrile is CN(CCC#N)CCCCCCCCCS.
What is the InChIKey of 3-[methyl(9-sulfanylnonyl)amino]propanenitrile?
The InChIKey is OWBMPHABBAEVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-15(12-9-10-14)11-7-5-3-2-4-6-8-13-16/h16H,2-9,11-13H2,1H3.
What are the key properties of 3-[methyl(9-sulfanylnonyl)amino]propanenitrile?
3-[methyl(9-sulfanylnonyl)amino]propanenitrile has a molecular weight of 242.43 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(9-sulfanylnonyl)amino]propanenitrile is sourced from PubChem (CID 105343994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).