1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide

C13H15BrN2O2S — CID 23724438

IUPAC1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
SMILESBr.COc1cccc(C(=O)CSc2nccn2C)c1
InChIInChI=1S/C13H14N2O2S.BrH/c1-15-7-6-14-13(15)18-9-12(16)10-4-3-5-11(8-10)17-2;/h3-8H,9H2,1-2H3;1H
InChIKeyHAVVTBUZMUUGML-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.98
Rot. Bonds5

About 1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide

1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide (PubChem CID 23724438) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
PubChem CID23724438
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
SMILESBr.COc1cccc(C(=O)CSc2nccn2C)c1
InChIInChI=1S/C13H14N2O2S.BrH/c1-15-7-6-14-13(15)18-9-12(16)10-4-3-5-11(8-10)17-2;/h3-8H,9H2,1-2H3;1H
InChIKeyHAVVTBUZMUUGML-UHFFFAOYSA-N
XLogP2.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-(4-Methoxyphenyl)-2-oxoethyl)-1-methyl-1H-imidazol-3-ium bromide
CID 2881486
1-(2-Methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 4596811
1-(2,4-Dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 24819419
1-(4-methoxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 5042649
1-[2-(4-Methoxy-phenyl)-2-oxo-ethyl]-3-vinyl-3H-imidazol-1-ium
CID 2881232
1-[4-(Difluoromethoxy)phenyl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 3347538
2-(1-Methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone
CID 3577401
2-[(3-Methoxyphenyl)methylsulfanyl]-1-methylimidazole
CID 4177586
1-(4-Hydroxy-phenyl)-2-(1-methyl-1H-imidazol-2-ylsulfanyl)-ethanone
CID 16682684
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one
CID 5306472
methyl 4-{[(1-methyl-1H-imidazol-2-yl)thio]methyl}benzoate
CID 728109
1-(3,4-dihydroxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one
CID 747227

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide?
The IUPAC name of 1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide (CID 23724438) is 1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide is Br.COc1cccc(C(=O)CSc2nccn2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide?
The InChIKey is HAVVTBUZMUUGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S.BrH/c1-15-7-6-14-13(15)18-9-12(16)10-4-3-5-11(8-10)17-2;/h3-8H,9H2,1-2H3;1H.
What are the key properties of 1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide?
1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide has a molecular weight of 343.25 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide is sourced from PubChem (CID 23724438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).