5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole

C11H19ClN2O2S — CID 103185337

IUPAC5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole
SMILESCOCCCOCCSc1ncc(CCl)n1C
InChIInChI=1S/C11H19ClN2O2S/c1-14-10(8-12)9-13-11(14)17-7-6-16-5-3-4-15-2/h9H,3-8H2,1-2H3
InChIKeyKVJSGWQWXJUDGM-UHFFFAOYSA-N
MW278.81 g/mol
LogP2.30
Rot. Bonds9

About 5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole

5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole (PubChem CID 103185337) has the molecular formula C11H19ClN2O2S and a molecular weight of 278.81 g/mol. Its IUPAC name is 5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole
PubChem CID103185337
Molecular FormulaC11H19ClN2O2S
Molecular Weight278.81 g/mol
Exact Mass278.09
IUPAC Name5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole
SMILESCOCCCOCCSc1ncc(CCl)n1C
InChIInChI=1S/C11H19ClN2O2S/c1-14-10(8-12)9-13-11(14)17-7-6-16-5-3-4-15-2/h9H,3-8H2,1-2H3
InChIKeyKVJSGWQWXJUDGM-UHFFFAOYSA-N
XLogP2.30
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-2-[3-(2-methoxyethoxy)propylsulfanyl]-1-methylimidazole
CID 103416660
[2-(3-methoxypropylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 66149420
5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole
CID 114533158
[5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103180182
5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole
CID 113373734
4-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]imidazole
CID 106720892
5-(chloromethyl)-1-(3-methoxypropyl)imidazole;hydrochloride
CID 18670849
1-(2,2-dimethoxyethyl)-5-[2-(3-methoxypropoxy)ethylsulfanyl]tetrazole
CID 103184249
[4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 103180184
(3-methyl-2-pentylsulfanylimidazol-4-yl)methanol
CID 66152109
N-[2-[5-[2-(3-methoxypropoxy)ethylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
CID 103184266
[3-methyl-2-[3-(3-methylphenoxy)propylsulfanyl]imidazol-4-yl]methanol
CID 66150900

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole?
The IUPAC name of 5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole (CID 103185337) is 5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole.
What is the SMILES notation for 5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole?
The canonical SMILES for 5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole is COCCCOCCSc1ncc(CCl)n1C.
What is the InChIKey of 5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole?
The InChIKey is KVJSGWQWXJUDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O2S/c1-14-10(8-12)9-13-11(14)17-7-6-16-5-3-4-15-2/h9H,3-8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole?
5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole has a molecular weight of 278.81 g/mol, XLogP of 2.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole is sourced from PubChem (CID 103185337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).