1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide

C8H13BrN2S — CID 117061280

IUPAC1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide
SMILESC=CCSc1n(C)cc[n+]1C.[Br-]
InChIInChI=1S/C8H13N2S.BrH/c1-4-7-11-8-9(2)5-6-10(8)3;/h4-6H,1,7H2,2-3H3;1H/q+1;/p-1
InChIKeyQNROVHJJHQGBPE-UHFFFAOYSA-M
MW249.18 g/mol
LogP-1.87
Rot. Bonds3

About 1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide

1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide (PubChem CID 117061280) has the molecular formula C8H13BrN2S and a molecular weight of 249.18 g/mol. Its IUPAC name is 1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide.

Molecular Properties

Compound Name1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide
PubChem CID117061280
Molecular FormulaC8H13BrN2S
Molecular Weight249.18 g/mol
Exact Mass248.00
IUPAC Name1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide
SMILESC=CCSc1n(C)cc[n+]1C.[Br-]
InChIInChI=1S/C8H13N2S.BrH/c1-4-7-11-8-9(2)5-6-10(8)3;/h4-6H,1,7H2,2-3H3;1H/q+1;/p-1
InChIKeyQNROVHJJHQGBPE-UHFFFAOYSA-M
XLogP-1.87
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide?
The IUPAC name of 1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide (CID 117061280) is 1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide.
What is the SMILES notation for 1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide?
The canonical SMILES for 1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide is C=CCSc1n(C)cc[n+]1C.[Br-].
What is the InChIKey of 1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide?
The InChIKey is QNROVHJJHQGBPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13N2S.BrH/c1-4-7-11-8-9(2)5-6-10(8)3;/h4-6H,1,7H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide?
1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide has a molecular weight of 249.18 g/mol, XLogP of -1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide is sourced from PubChem (CID 117061280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).