2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole

C10H15BrN2S — CID 114531169

IUPAC2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole
SMILESCn1ccnc1CCC1CSCC1Br
InChIInChI=1S/C10H15BrN2S/c1-13-5-4-12-10(13)3-2-8-6-14-7-9(8)11/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyIQKFRKQRVOXSGT-UHFFFAOYSA-N
MW275.21 g/mol
LogP2.48
Rot. Bonds3

About 2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole

2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole (PubChem CID 114531169) has the molecular formula C10H15BrN2S and a molecular weight of 275.21 g/mol. Its IUPAC name is 2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole
PubChem CID114531169
Molecular FormulaC10H15BrN2S
Molecular Weight275.21 g/mol
Exact Mass274.01
IUPAC Name2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole
SMILESCn1ccnc1CCC1CSCC1Br
InChIInChI=1S/C10H15BrN2S/c1-13-5-4-12-10(13)3-2-8-6-14-7-9(8)11/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyIQKFRKQRVOXSGT-UHFFFAOYSA-N
XLogP2.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-methylimidazol-2-yl)ethyl]thiolan-3-ol
CID 114531133
2-[2-(4-chlorothiolan-3-yl)ethyl]-1-methylimidazole
CID 114531168
2-[2-(2-chlorocyclohexyl)ethyl]-1-methylimidazole
CID 114531139
1-methyl-2-[2-(oxiran-2-yl)ethyl]imidazole
CID 115410560
4-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]cyclohexan-1-ol
CID 114531125
2-[2-(2-chloro-5-methylcyclohexyl)ethyl]-1-methylimidazole
CID 114531144
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
2-[2-(1-methylimidazol-2-yl)ethyl]-N-propylcyclohexan-1-amine
CID 114528631
azane;1-methyl-2-propylimidazole
CID 174525892
N-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 114528633
1-[4,4-dimethyl-2-[2-(1-methylimidazol-2-yl)ethyl]cyclohexyl]-N-methylmethanamine
CID 114533039

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole?
The IUPAC name of 2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole (CID 114531169) is 2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole.
What is the SMILES notation for 2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole?
The canonical SMILES for 2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole is Cn1ccnc1CCC1CSCC1Br.
What is the InChIKey of 2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole?
The InChIKey is IQKFRKQRVOXSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S/c1-13-5-4-12-10(13)3-2-8-6-14-7-9(8)11/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole?
2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole has a molecular weight of 275.21 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiolan-3-yl)ethyl]-1-methylimidazole is sourced from PubChem (CID 114531169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).