4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile

C9H14N3S+ — CID 151174597

IUPAC4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile
SMILESCSC[n+]1ccn(CCCC#N)c1
InChIInChI=1S/C9H14N3S/c1-13-9-12-7-6-11(8-12)5-3-2-4-10/h6-8H,2-3,5,9H2,1H3/q+1
InChIKeyNCZUGTLLKCUBSV-UHFFFAOYSA-N
MW196.30 g/mol
LogP1.40
Rot. Bonds5

About 4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile

4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile (PubChem CID 151174597) has the molecular formula C9H14N3S+ and a molecular weight of 196.30 g/mol. Its IUPAC name is 4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile
PubChem CID151174597
Molecular FormulaC9H14N3S+
Molecular Weight196.30 g/mol
Exact Mass196.09
IUPAC Name4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile
SMILESCSC[n+]1ccn(CCCC#N)c1
InChIInChI=1S/C9H14N3S/c1-13-9-12-7-6-11(8-12)5-3-2-4-10/h6-8H,2-3,5,9H2,1H3/q+1
InChIKeyNCZUGTLLKCUBSV-UHFFFAOYSA-N
XLogP1.40
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 51.40
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 4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile?
The IUPAC name of 4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile (CID 151174597) is 4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile?
The canonical SMILES for 4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile is CSC[n+]1ccn(CCCC#N)c1.
What is the InChIKey of 4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile?
The InChIKey is NCZUGTLLKCUBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N3S/c1-13-9-12-7-6-11(8-12)5-3-2-4-10/h6-8H,2-3,5,9H2,1H3/q+1.
What are the key properties of 4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile?
4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile has a molecular weight of 196.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylsulfanylmethyl)imidazol-3-ium-1-yl]butanenitrile is sourced from PubChem (CID 151174597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).