1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone

C15H12Br2O2S — CID 43231211

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ccccc2Br)cc1Br
InChIInChI=1S/C15H12Br2O2S/c1-19-14-7-6-10(8-12(14)17)13(18)9-20-15-5-3-2-4-11(15)16/h2-8H,9H2,1H3
InChIKeyGVUDEPUJKMMTTH-UHFFFAOYSA-N
MW416.13 g/mol
LogP5.20
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone

1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone (PubChem CID 43231211) has the molecular formula C15H12Br2O2S and a molecular weight of 416.13 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
PubChem CID43231211
Molecular FormulaC15H12Br2O2S
Molecular Weight416.13 g/mol
Exact Mass413.89
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ccccc2Br)cc1Br
InChIInChI=1S/C15H12Br2O2S/c1-19-14-7-6-10(8-12(14)17)13(18)9-20-15-5-3-2-4-11(15)16/h2-8H,9H2,1H3
InChIKeyGVUDEPUJKMMTTH-UHFFFAOYSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.13
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone (CID 43231211) is 1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone is COc1ccc(C(=O)CSc2ccccc2Br)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone?
The InChIKey is GVUDEPUJKMMTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O2S/c1-19-14-7-6-10(8-12(14)17)13(18)9-20-15-5-3-2-4-11(15)16/h2-8H,9H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone?
1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone has a molecular weight of 416.13 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone is sourced from PubChem (CID 43231211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).