1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide

C13H15BrN2O2S — CID 17386104

IUPAC1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CSc2nccn2C)cc1
InChIInChI=1S/C13H14N2O2S.BrH/c1-15-8-7-14-13(15)18-9-12(16)10-3-5-11(17-2)6-4-10;/h3-8H,9H2,1-2H3;1H
InChIKeyQLUIBXUVXHZJQE-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.98
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide

1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide (PubChem CID 17386104) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
PubChem CID17386104
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CSc2nccn2C)cc1
InChIInChI=1S/C13H14N2O2S.BrH/c1-15-8-7-14-13(15)18-9-12(16)10-3-5-11(17-2)6-4-10;/h3-8H,9H2,1-2H3;1H
InChIKeyQLUIBXUVXHZJQE-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

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Related Compounds

1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 724945
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 43412452
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 33299887
N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 17234223
N-[4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]phenyl]benzamide
CID 40511037
1-(3-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 43226508
2-(1H-imidazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 103705488
2-(1-methylimidazol-2-yl)sulfanyl-1-(1-methylindol-3-yl)ethanone
CID 110656771
1-(4-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2975711
2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 3212975
2-(1-methylimidazol-2-yl)sulfanyl-1-(1-phenylpyrazol-4-yl)ethanone
CID 75464250
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide (CID 17386104) is 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide is Br.COc1ccc(C(=O)CSc2nccn2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide?
The InChIKey is QLUIBXUVXHZJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S.BrH/c1-15-8-7-14-13(15)18-9-12(16)10-3-5-11(17-2)6-4-10;/h3-8H,9H2,1-2H3;1H.
What are the key properties of 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide?
1-(4-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-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide is sourced from PubChem (CID 17386104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).