2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile

C11H18N3S+ — CID 150143476

IUPAC2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile
SMILESCSCCCC[n+]1ccn(CC#N)c1C
InChIInChI=1S/C11H18N3S/c1-11-13(6-3-4-10-15-2)8-9-14(11)7-5-12/h8-9H,3-4,6-7,10H2,1-2H3/q+1
InChIKeyFDTRINLLBFYPLW-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.75
Rot. Bonds6

About 2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile

2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile (PubChem CID 150143476) has the molecular formula C11H18N3S+ and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile
PubChem CID150143476
Molecular FormulaC11H18N3S+
Molecular Weight224.35 g/mol
Exact Mass224.12
IUPAC Name2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile
SMILESCSCCCC[n+]1ccn(CC#N)c1C
InChIInChI=1S/C11H18N3S/c1-11-13(6-3-4-10-15-2)8-9-14(11)7-5-12/h8-9H,3-4,6-7,10H2,1-2H3/q+1
InChIKeyFDTRINLLBFYPLW-UHFFFAOYSA-N
XLogP1.75
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile?
The IUPAC name of 2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile (CID 150143476) is 2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile?
The canonical SMILES for 2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile is CSCCCC[n+]1ccn(CC#N)c1C.
What is the InChIKey of 2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile?
The InChIKey is FDTRINLLBFYPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3S/c1-11-13(6-3-4-10-15-2)8-9-14(11)7-5-12/h8-9H,3-4,6-7,10H2,1-2H3/q+1.
What are the key properties of 2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile?
2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile has a molecular weight of 224.35 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(4-methylsulfanylbutyl)imidazol-3-ium-1-yl]acetonitrile is sourced from PubChem (CID 150143476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).