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

C8H13IN2S — CID 659020

IUPAC1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide
SMILESCSc1c[n+]2c(n1C)CCC2.[I-]
InChIInChI=1S/C8H13N2S.HI/c1-9-7-4-3-5-10(7)6-8(9)11-2;/h6H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyTVSOECVKLFFFDP-UHFFFAOYSA-M
MW296.18 g/mol
LogP-2.02
Rot. Bonds1

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

1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide (PubChem CID 659020) has the molecular formula C8H13IN2S and a molecular weight of 296.18 g/mol. Its IUPAC name is 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide.

Molecular Properties

Compound Name1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide
PubChem CID659020
Molecular FormulaC8H13IN2S
Molecular Weight296.18 g/mol
Exact Mass295.98
IUPAC Name1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide
SMILESCSc1c[n+]2c(n1C)CCC2.[I-]
InChIInChI=1S/C8H13N2S.HI/c1-9-7-4-3-5-10(7)6-8(9)11-2;/h6H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyTVSOECVKLFFFDP-UHFFFAOYSA-M
XLogP-2.02
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 3080453
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CID 3080455
CID 3080455
CID 10844489
CID 10844489
CID 68400206
CID 68400206
CID 659021
CID 659021
CID 144946164
CID 144946164
CID 144946193
CID 144946193
CID 2831710
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CID 145921484
CID 145921484

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide?
The IUPAC name of 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide (CID 659020) is 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide.
What is the SMILES notation for 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide?
The canonical SMILES for 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide is CSc1c[n+]2c(n1C)CCC2.[I-].
What is the InChIKey of 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide?
The InChIKey is TVSOECVKLFFFDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13N2S.HI/c1-9-7-4-3-5-10(7)6-8(9)11-2;/h6H,3-5H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide?
1-methyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium iodide has a molecular weight of 296.18 g/mol, XLogP of -2.02, 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 iodide is sourced from PubChem (CID 659020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).