3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one

C5H7IN2OS — CID 70483700

IUPAC3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one
SMILESCSC1=NC(=O)CN1CI
InChIInChI=1S/C5H7IN2OS/c1-10-5-7-4(9)2-8(5)3-6/h2-3H2,1H3
InChIKeySUNHSSFGFCLBJN-UHFFFAOYSA-N
MW270.09 g/mol
LogP0.94
Rot. Bonds1

About 3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one

3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one (PubChem CID 70483700) has the molecular formula C5H7IN2OS and a molecular weight of 270.09 g/mol. Its IUPAC name is 3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one.

Molecular Properties

Compound Name3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one
PubChem CID70483700
Molecular FormulaC5H7IN2OS
Molecular Weight270.09 g/mol
Exact Mass269.93
IUPAC Name3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one
SMILESCSC1=NC(=O)CN1CI
InChIInChI=1S/C5H7IN2OS/c1-10-5-7-4(9)2-8(5)3-6/h2-3H2,1H3
InChIKeySUNHSSFGFCLBJN-UHFFFAOYSA-N
XLogP0.94
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one?
The IUPAC name of 3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one (CID 70483700) is 3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one.
What is the SMILES notation for 3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one?
The canonical SMILES for 3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one is CSC1=NC(=O)CN1CI.
What is the InChIKey of 3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one?
The InChIKey is SUNHSSFGFCLBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IN2OS/c1-10-5-7-4(9)2-8(5)3-6/h2-3H2,1H3.
What are the key properties of 3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one?
3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one has a molecular weight of 270.09 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-2-methylsulfanyl-4H-imidazol-5-one is sourced from PubChem (CID 70483700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).