2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile

C8H12N3S+ — CID 150849293

IUPAC2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile
SMILESCCSC[n+]1ccn(CC#N)c1
InChIInChI=1S/C8H12N3S/c1-2-12-8-11-6-5-10(7-11)4-3-9/h5-7H,2,4,8H2,1H3/q+1
InChIKeyKPRIDFOTXGWOKA-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.01
Rot. Bonds4

About 2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile

2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile (PubChem CID 150849293) has the molecular formula C8H12N3S+ and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile
PubChem CID150849293
Molecular FormulaC8H12N3S+
Molecular Weight182.27 g/mol
Exact Mass182.07
IUPAC Name2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile
SMILESCCSC[n+]1ccn(CC#N)c1
InChIInChI=1S/C8H12N3S/c1-2-12-8-11-6-5-10(7-11)4-3-9/h5-7H,2,4,8H2,1H3/q+1
InChIKeyKPRIDFOTXGWOKA-UHFFFAOYSA-N
XLogP1.01
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile?
The IUPAC name of 2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile (CID 150849293) is 2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile is CCSC[n+]1ccn(CC#N)c1.
What is the InChIKey of 2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile?
The InChIKey is KPRIDFOTXGWOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N3S/c1-2-12-8-11-6-5-10(7-11)4-3-9/h5-7H,2,4,8H2,1H3/q+1.
What are the key properties of 2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile?
2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile has a molecular weight of 182.27 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile is sourced from PubChem (CID 150849293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).