2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone

C12H13BrOS — CID 164644463

IUPAC2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone
SMILESCc1ccc(CC(=O)C2CSC2)cc1Br
InChIInChI=1S/C12H13BrOS/c1-8-2-3-9(4-11(8)13)5-12(14)10-6-15-7-10/h2-4,10H,5-7H2,1H3
InChIKeyQQQICCLUFNAZDA-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.23
Rot. Bonds3

About 2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone

2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone (PubChem CID 164644463) has the molecular formula C12H13BrOS and a molecular weight of 285.21 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone
PubChem CID164644463
Molecular FormulaC12H13BrOS
Molecular Weight285.21 g/mol
Exact Mass283.99
IUPAC Name2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone
SMILESCc1ccc(CC(=O)C2CSC2)cc1Br
InChIInChI=1S/C12H13BrOS/c1-8-2-3-9(4-11(8)13)5-12(14)10-6-15-7-10/h2-4,10H,5-7H2,1H3
InChIKeyQQQICCLUFNAZDA-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone (CID 164644463) is 2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone is Cc1ccc(CC(=O)C2CSC2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone?
The InChIKey is QQQICCLUFNAZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS/c1-8-2-3-9(4-11(8)13)5-12(14)10-6-15-7-10/h2-4,10H,5-7H2,1H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone?
2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone has a molecular weight of 285.21 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone is sourced from PubChem (CID 164644463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).