2-(3-chloropropylsulfanyl)-1-methylimidazole

C7H11ClN2S — CID 15040027

IUPAC2-(3-chloropropylsulfanyl)-1-methylimidazole
SMILESCn1ccnc1SCCCCl
InChIInChI=1S/C7H11ClN2S/c1-10-5-4-9-7(10)11-6-2-3-8/h4-5H,2-3,6H2,1H3
InChIKeyAKMNMCHDMVDOES-UHFFFAOYSA-N
MW190.70 g/mol
LogP2.14
Rot. Bonds4

About 2-(3-chloropropylsulfanyl)-1-methylimidazole

2-(3-chloropropylsulfanyl)-1-methylimidazole (PubChem CID 15040027) has the molecular formula C7H11ClN2S and a molecular weight of 190.70 g/mol. Its IUPAC name is 2-(3-chloropropylsulfanyl)-1-methylimidazole.

Molecular Properties

Compound Name2-(3-chloropropylsulfanyl)-1-methylimidazole
PubChem CID15040027
Molecular FormulaC7H11ClN2S
Molecular Weight190.70 g/mol
Exact Mass190.03
IUPAC Name2-(3-chloropropylsulfanyl)-1-methylimidazole
SMILESCn1ccnc1SCCCCl
InChIInChI=1S/C7H11ClN2S/c1-10-5-4-9-7(10)11-6-2-3-8/h4-5H,2-3,6H2,1H3
InChIKeyAKMNMCHDMVDOES-UHFFFAOYSA-N
XLogP2.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.70
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropylsulfanyl)-1-methylimidazole?
The IUPAC name of 2-(3-chloropropylsulfanyl)-1-methylimidazole (CID 15040027) is 2-(3-chloropropylsulfanyl)-1-methylimidazole.
What is the SMILES notation for 2-(3-chloropropylsulfanyl)-1-methylimidazole?
The canonical SMILES for 2-(3-chloropropylsulfanyl)-1-methylimidazole is Cn1ccnc1SCCCCl.
What is the InChIKey of 2-(3-chloropropylsulfanyl)-1-methylimidazole?
The InChIKey is AKMNMCHDMVDOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S/c1-10-5-4-9-7(10)11-6-2-3-8/h4-5H,2-3,6H2,1H3.
What are the key properties of 2-(3-chloropropylsulfanyl)-1-methylimidazole?
2-(3-chloropropylsulfanyl)-1-methylimidazole has a molecular weight of 190.70 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylsulfanyl)-1-methylimidazole is sourced from PubChem (CID 15040027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).