1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium

C8H13N2S+ — CID 659021

IUPAC1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
SMILESCSc1c[n+]2c(n1C)CCC2
InChIInChI=1S/C8H13N2S/c1-9-7-4-3-5-10(7)6-8(9)11-2/h6H,3-5H2,1-2H3/q+1
InChIKeyVCJOOHFRTLHJEM-UHFFFAOYSA-N
MW169.27 g/mol
LogP0.98
Rot. Bonds1

About 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium

1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium (PubChem CID 659021) has the molecular formula C8H13N2S+ and a molecular weight of 169.27 g/mol. Its IUPAC name is 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium.

Molecular Properties

Compound Name1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
PubChem CID659021
Molecular FormulaC8H13N2S+
Molecular Weight169.27 g/mol
Exact Mass169.08
IUPAC Name1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
SMILESCSc1c[n+]2c(n1C)CCC2
InChIInChI=1S/C8H13N2S/c1-9-7-4-3-5-10(7)6-8(9)11-2/h6H,3-5H2,1-2H3/q+1
InChIKeyVCJOOHFRTLHJEM-UHFFFAOYSA-N
XLogP0.98
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 50.98
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-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The IUPAC name of 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium (CID 659021) is 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium.
What is the SMILES notation for 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The canonical SMILES for 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium is CSc1c[n+]2c(n1C)CCC2.
What is the InChIKey of 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The InChIKey is VCJOOHFRTLHJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2S/c1-9-7-4-3-5-10(7)6-8(9)11-2/h6H,3-5H2,1-2H3/q+1.
What are the key properties of 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium has a molecular weight of 169.27 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium is sourced from PubChem (CID 659021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).