4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole

C5H8Cl2N2S — CID 121241654

IUPAC4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole
SMILESCSN1CN(C)C(Cl)=C1Cl
InChIInChI=1S/C5H8Cl2N2S/c1-8-3-9(10-2)5(7)4(8)6/h3H2,1-2H3
InChIKeyBLFHMHFSJNELJJ-UHFFFAOYSA-N
MW199.11 g/mol
LogP2.07
Rot. Bonds1

About 4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole

4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole (PubChem CID 121241654) has the molecular formula C5H8Cl2N2S and a molecular weight of 199.11 g/mol. Its IUPAC name is 4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole.

Molecular Properties

Compound Name4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole
PubChem CID121241654
Molecular FormulaC5H8Cl2N2S
Molecular Weight199.11 g/mol
Exact Mass197.98
IUPAC Name4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole
SMILESCSN1CN(C)C(Cl)=C1Cl
InChIInChI=1S/C5H8Cl2N2S/c1-8-3-9(10-2)5(7)4(8)6/h3H2,1-2H3
InChIKeyBLFHMHFSJNELJJ-UHFFFAOYSA-N
XLogP2.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.11
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole?
The IUPAC name of 4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole (CID 121241654) is 4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole.
What is the SMILES notation for 4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole?
The canonical SMILES for 4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole is CSN1CN(C)C(Cl)=C1Cl.
What is the InChIKey of 4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole?
The InChIKey is BLFHMHFSJNELJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2N2S/c1-8-3-9(10-2)5(7)4(8)6/h3H2,1-2H3.
What are the key properties of 4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole?
4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole has a molecular weight of 199.11 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-methyl-3-methylsulfanyl-2H-imidazole is sourced from PubChem (CID 121241654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).