5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole

C11H15ClN4S — CID 114533158

IUPAC5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole
SMILESCn1ccnc1CCSc1ncc(CCl)n1C
InChIInChI=1S/C11H15ClN4S/c1-15-5-4-13-10(15)3-6-17-11-14-8-9(7-12)16(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyABLQWKDDTAFIEA-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.23
Rot. Bonds5

About 5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole

5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole (PubChem CID 114533158) has the molecular formula C11H15ClN4S and a molecular weight of 270.79 g/mol. Its IUPAC name is 5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole
PubChem CID114533158
Molecular FormulaC11H15ClN4S
Molecular Weight270.79 g/mol
Exact Mass270.07
IUPAC Name5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole
SMILESCn1ccnc1CCSc1ncc(CCl)n1C
InChIInChI=1S/C11H15ClN4S/c1-15-5-4-13-10(15)3-6-17-11-14-8-9(7-12)16(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyABLQWKDDTAFIEA-UHFFFAOYSA-N
XLogP2.23
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-1-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]imidazole
CID 116628332
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 114528160
1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole
CID 114531963
5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole
CID 113373719
azane;1-methyl-2-propylimidazole
CID 174525892
1-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114529915
3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-2-ol
CID 107771342
[3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol
CID 111825290
methanamine;1-methyl-2-propylimidazole
CID 164902083
3-(1-methylimidazol-2-yl)-1-phenylpropan-1-amine
CID 64503955
4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114527091

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole?
The IUPAC name of 5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole (CID 114533158) is 5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole.
What is the SMILES notation for 5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole?
The canonical SMILES for 5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole is Cn1ccnc1CCSc1ncc(CCl)n1C.
What is the InChIKey of 5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole?
The InChIKey is ABLQWKDDTAFIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4S/c1-15-5-4-13-10(15)3-6-17-11-14-8-9(7-12)16(11)2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole?
5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole has a molecular weight of 270.79 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole is sourced from PubChem (CID 114533158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).