2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone

C12H11BrN2OS — CID 66144131

IUPAC2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone
SMILESCn1ccnc1C(=O)CSc1cccc(Br)c1
InChIInChI=1S/C12H11BrN2OS/c1-15-6-5-14-12(15)11(16)8-17-10-4-2-3-9(13)7-10/h2-7H,8H2,1H3
InChIKeyCNAOIAWDJLPJBY-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.16
Rot. Bonds4

About 2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone

2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone (PubChem CID 66144131) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone
PubChem CID66144131
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone
SMILESCn1ccnc1C(=O)CSc1cccc(Br)c1
InChIInChI=1S/C12H11BrN2OS/c1-15-6-5-14-12(15)11(16)8-17-10-4-2-3-9(13)7-10/h2-7H,8H2,1H3
InChIKeyCNAOIAWDJLPJBY-UHFFFAOYSA-N
XLogP3.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)sulfanyl-1-(1-propylimidazol-2-yl)ethanone
CID 66144707
2-(3-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 63407740
2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanamine
CID 66161180
2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone
CID 66144723
1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone
CID 66144132
2-(2-bromophenyl)-1-(1-methylimidazol-2-yl)ethanone
CID 63977072
1-(1-ethylimidazol-2-yl)-2-phenylsulfanylethanone
CID 65141818
1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone
CID 65134336
1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344
N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 66161600
2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 63407913
1-(3-bromophenyl)sulfanyl-3-phenylpropan-2-one
CID 62805342

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone (CID 66144131) is 2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone is Cn1ccnc1C(=O)CSc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone?
The InChIKey is CNAOIAWDJLPJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-15-6-5-14-12(15)11(16)8-17-10-4-2-3-9(13)7-10/h2-7H,8H2,1H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone?
2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone has a molecular weight of 311.20 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone is sourced from PubChem (CID 66144131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).