1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone

C13H9Br2NOS — CID 82972470

IUPAC1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1Sc1ccc(Br)cn1
InChIInChI=1S/C13H9Br2NOS/c1-8(17)11-4-2-9(14)6-12(11)18-13-5-3-10(15)7-16-13/h2-7H,1H3
InChIKeyQZSMFTOGEPNKEF-UHFFFAOYSA-N
MW387.10 g/mol
LogP4.96
Rot. Bonds3

About 1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone

1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone (PubChem CID 82972470) has the molecular formula C13H9Br2NOS and a molecular weight of 387.10 g/mol. Its IUPAC name is 1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
PubChem CID82972470
Molecular FormulaC13H9Br2NOS
Molecular Weight387.10 g/mol
Exact Mass384.88
IUPAC Name1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1Sc1ccc(Br)cn1
InChIInChI=1S/C13H9Br2NOS/c1-8(17)11-4-2-9(14)6-12(11)18-13-5-3-10(15)7-16-13/h2-7H,1H3
InChIKeyQZSMFTOGEPNKEF-UHFFFAOYSA-N
XLogP4.96
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.10
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255
4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 113298491
1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
CID 113433119
2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one
CID 82972385
1-(4-bromo-2-ethylsulfanylphenyl)ethanone
CID 82972458
1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82971679
4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid
CID 115382335
4-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3-methylsulfanylphenyl)benzamide
CID 55811010
1-[4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanone
CID 82954033
[2-[(5-bromo-2-pyridinyl)sulfanyl]-5-methylphenyl]methanol
CID 114055373
4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
CID 64726478

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone (CID 82972470) is 1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone is CC(=O)c1ccc(Br)cc1Sc1ccc(Br)cn1.
What is the InChIKey of 1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone?
The InChIKey is QZSMFTOGEPNKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NOS/c1-8(17)11-4-2-9(14)6-12(11)18-13-5-3-10(15)7-16-13/h2-7H,1H3.
What are the key properties of 1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone?
1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone has a molecular weight of 387.10 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone is sourced from PubChem (CID 82972470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).