1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium

C8H15N2S+ — CID 12503309

IUPAC1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium
SMILESCSc1n(C)c(C)c(C)[n+]1C
InChIInChI=1S/C8H15N2S/c1-6-7(2)10(4)8(11-5)9(6)3/h1-5H3/q+1
InChIKeyVULGXOBNVZCCMO-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.19
Rot. Bonds1

About 1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium

1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium (PubChem CID 12503309) has the molecular formula C8H15N2S+ and a molecular weight of 171.29 g/mol. Its IUPAC name is 1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium.

Molecular Properties

Compound Name1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium
PubChem CID12503309
Molecular FormulaC8H15N2S+
Molecular Weight171.29 g/mol
Exact Mass171.10
IUPAC Name1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium
SMILESCSc1n(C)c(C)c(C)[n+]1C
InChIInChI=1S/C8H15N2S/c1-6-7(2)10(4)8(11-5)9(6)3/h1-5H3/q+1
InChIKeyVULGXOBNVZCCMO-UHFFFAOYSA-N
XLogP1.19
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium?
The IUPAC name of 1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium (CID 12503309) is 1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium.
What is the SMILES notation for 1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium?
The canonical SMILES for 1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium is CSc1n(C)c(C)c(C)[n+]1C.
What is the InChIKey of 1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium?
The InChIKey is VULGXOBNVZCCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2S/c1-6-7(2)10(4)8(11-5)9(6)3/h1-5H3/q+1.
What are the key properties of 1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium?
1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium has a molecular weight of 171.29 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetramethyl-2-methylsulfanylimidazol-1-ium is sourced from PubChem (CID 12503309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).