1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one

C16H14Br2O2S — CID 66145597

IUPAC1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one
SMILESCOc1ccc(Br)c(CC(=O)CSc2ccccc2Br)c1
InChIInChI=1S/C16H14Br2O2S/c1-20-13-6-7-14(17)11(9-13)8-12(19)10-21-16-5-3-2-4-15(16)18/h2-7,9H,8,10H2,1H3
InChIKeyKIULRAHSIIZJAM-UHFFFAOYSA-N
MW430.16 g/mol
LogP5.12
Rot. Bonds6

About 1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one

1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one (PubChem CID 66145597) has the molecular formula C16H14Br2O2S and a molecular weight of 430.16 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one
PubChem CID66145597
Molecular FormulaC16H14Br2O2S
Molecular Weight430.16 g/mol
Exact Mass427.91
IUPAC Name1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one
SMILESCOc1ccc(Br)c(CC(=O)CSc2ccccc2Br)c1
InChIInChI=1S/C16H14Br2O2S/c1-20-13-6-7-14(17)11(9-13)8-12(19)10-21-16-5-3-2-4-15(16)18/h2-7,9H,8,10H2,1H3
InChIKeyKIULRAHSIIZJAM-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.16
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-3-phenylsulfanylpropan-2-one
CID 65327335
1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-ol
CID 66142881
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
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1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
2-(2-bromophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
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CID 116596709
1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one
CID 105102302
1-(2-bromo-5-methoxyphenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 65328007
3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione
CID 141009493
1-(2-bromo-5-methoxyphenyl)-3-(ethylamino)propan-2-one
CID 116562652
1-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65326046
1-(3-methoxyphenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66093415

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one (CID 66145597) is 1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one is COc1ccc(Br)c(CC(=O)CSc2ccccc2Br)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one?
The InChIKey is KIULRAHSIIZJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O2S/c1-20-13-6-7-14(17)11(9-13)8-12(19)10-21-16-5-3-2-4-15(16)18/h2-7,9H,8,10H2,1H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one?
1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one has a molecular weight of 430.16 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66145597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).