3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide

C6H13IN2S — CID 12504486

IUPAC3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide
SMILESCC[N+]1=C(SC)NCC1.[I-]
InChIInChI=1S/C6H12N2S.HI/c1-3-8-5-4-7-6(8)9-2;/h3-5H2,1-2H3;1H
InChIKeyXYVHFWFANDCINZ-UHFFFAOYSA-N
MW272.15 g/mol
LogP-2.65
Rot. Bonds1

About 3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide

3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide (PubChem CID 12504486) has the molecular formula C6H13IN2S and a molecular weight of 272.15 g/mol. Its IUPAC name is 3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide
PubChem CID12504486
Molecular FormulaC6H13IN2S
Molecular Weight272.15 g/mol
Exact Mass271.98
IUPAC Name3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide
SMILESCC[N+]1=C(SC)NCC1.[I-]
InChIInChI=1S/C6H12N2S.HI/c1-3-8-5-4-7-6(8)9-2;/h3-5H2,1-2H3;1H
InChIKeyXYVHFWFANDCINZ-UHFFFAOYSA-N
XLogP-2.65
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 5-2.65
H-Bond Donors ≤ 51
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

2-Methylthio-2-imidazoline hydroiodide
CID 88369
1H-Imidazole, 4,5-dihydro-2-(methylthio)-, hydriodide (1:1)
CID 12221228
2-(Ethylthio)-4,5-dihydro-1H-imidazole
CID 81756
1-methyl-2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydroiodide
CID 12281505
2-Ethylthio-2-imidazoline hydroiodide
CID 24201677
1,3-Diethyl-2-methylthioisourea
CID 2775148
2-(Methylthio)-4,5-dihydro-1h-imidazolium iodide
CID 68703858
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylethanamine
CID 21735
4,5-Dihydro-2-(methylthio)-1H-imidazole monohydrobromide
CID 2777335
2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium;iodide
CID 11288005
1-Ethyl-2-(methylsulfanyl)-4,5-dihydro-1H-imidazole
CID 12504492
CID 21931866
CID 21931866

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide (CID 12504486) is 3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide is CC[N+]1=C(SC)NCC1.[I-].
What is the InChIKey of 3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide?
The InChIKey is XYVHFWFANDCINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S.HI/c1-3-8-5-4-7-6(8)9-2;/h3-5H2,1-2H3;1H.
What are the key properties of 3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide?
3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide has a molecular weight of 272.15 g/mol, XLogP of -2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide is sourced from PubChem (CID 12504486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).