2-(dicyanomethylidene)octyl-dimethylsulfanium

C13H21N2S+ — CID 139727733

IUPAC2-(dicyanomethylidene)octyl-dimethylsulfanium
SMILESCCCCCCC(C[S+](C)C)=C(C#N)C#N
InChIInChI=1S/C13H21N2S/c1-4-5-6-7-8-12(11-16(2)3)13(9-14)10-15/h4-8,11H2,1-3H3/q+1
InChIKeyBLCOXKRSPXJALB-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.18
Rot. Bonds7

About 2-(dicyanomethylidene)octyl-dimethylsulfanium

2-(dicyanomethylidene)octyl-dimethylsulfanium (PubChem CID 139727733) has the molecular formula C13H21N2S+ and a molecular weight of 237.39 g/mol. Its IUPAC name is 2-(dicyanomethylidene)octyl-dimethylsulfanium.

Molecular Properties

Compound Name2-(dicyanomethylidene)octyl-dimethylsulfanium
PubChem CID139727733
Molecular FormulaC13H21N2S+
Molecular Weight237.39 g/mol
Exact Mass237.14
IUPAC Name2-(dicyanomethylidene)octyl-dimethylsulfanium
SMILESCCCCCCC(C[S+](C)C)=C(C#N)C#N
InChIInChI=1S/C13H21N2S/c1-4-5-6-7-8-12(11-16(2)3)13(9-14)10-15/h4-8,11H2,1-3H3/q+1
InChIKeyBLCOXKRSPXJALB-UHFFFAOYSA-N
XLogP3.18
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728078
9,10-dioctyloctadec-9-ene
CID 10814462
5,6-dibutyltetradec-5-ene
CID 19866346
henicosanoyl cyanide
CID 54273514
2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile
CID 139736629
2-methylidenehexadecanenitrile
CID 15496090
2-(2-methylprop-1-enylidene)nonanenitrile
CID 134995138
heptanimidoyl cyanide
CID 155128085
cyano octanoate
CID 88829134
6-butyl-7-ethyltetradec-6-ene
CID 57142303
10-butyl-11-ethyldocos-10-ene
CID 57219160
hexadecane;methanol;hydrate
CID 87350275

Frequently Asked Questions

What is the IUPAC name of 2-(dicyanomethylidene)octyl-dimethylsulfanium?
The IUPAC name of 2-(dicyanomethylidene)octyl-dimethylsulfanium (CID 139727733) is 2-(dicyanomethylidene)octyl-dimethylsulfanium.
What is the SMILES notation for 2-(dicyanomethylidene)octyl-dimethylsulfanium?
The canonical SMILES for 2-(dicyanomethylidene)octyl-dimethylsulfanium is CCCCCCC(C[S+](C)C)=C(C#N)C#N.
What is the InChIKey of 2-(dicyanomethylidene)octyl-dimethylsulfanium?
The InChIKey is BLCOXKRSPXJALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2S/c1-4-5-6-7-8-12(11-16(2)3)13(9-14)10-15/h4-8,11H2,1-3H3/q+1.
What are the key properties of 2-(dicyanomethylidene)octyl-dimethylsulfanium?
2-(dicyanomethylidene)octyl-dimethylsulfanium has a molecular weight of 237.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicyanomethylidene)octyl-dimethylsulfanium is sourced from PubChem (CID 139727733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).