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

C4H9IN2S — CID 11288005

IUPAC2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide
SMILESCSC1=[NH+]CCN1.[I-]
InChIInChI=1S/C4H8N2S.HI/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H
InChIKeyPZZRSEUDGCFXIH-UHFFFAOYSA-N
MW244.10 g/mol
LogP-4.61
Rot. Bonds

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

2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide (PubChem CID 11288005) has the molecular formula C4H9IN2S and a molecular weight of 244.10 g/mol. Its IUPAC name is 2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide.

Molecular Properties

Compound Name2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide
PubChem CID11288005
Molecular FormulaC4H9IN2S
Molecular Weight244.10 g/mol
Exact Mass243.95
IUPAC Name2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide
SMILESCSC1=[NH+]CCN1.[I-]
InChIInChI=1S/C4H8N2S.HI/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H
InChIKeyPZZRSEUDGCFXIH-UHFFFAOYSA-N
XLogP-4.61
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 5-4.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide?
The IUPAC name of 2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide (CID 11288005) is 2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide.
What is the SMILES notation for 2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide?
The canonical SMILES for 2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide is CSC1=[NH+]CCN1.[I-].
What is the InChIKey of 2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide?
The InChIKey is PZZRSEUDGCFXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2S.HI/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H.
What are the key properties of 2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide?
2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide has a molecular weight of 244.10 g/mol, XLogP of -4.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium iodide is sourced from PubChem (CID 11288005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).