1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one

C16H14Br2O2S — CID 66057058

IUPAC1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
SMILESCOc1ccc(CC(=O)CSc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C16H14Br2O2S/c1-20-16-7-2-11(9-15(16)18)8-13(19)10-21-14-5-3-12(17)4-6-14/h2-7,9H,8,10H2,1H3
InChIKeyMRGVFBQIPZVVHM-UHFFFAOYSA-N
MW430.16 g/mol
LogP5.12
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one

1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one (PubChem CID 66057058) has the molecular formula C16H14Br2O2S and a molecular weight of 430.16 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
PubChem CID66057058
Molecular FormulaC16H14Br2O2S
Molecular Weight430.16 g/mol
Exact Mass427.91
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
SMILESCOc1ccc(CC(=O)CSc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C16H14Br2O2S/c1-20-16-7-2-11(9-15(16)18)8-13(19)10-21-14-5-3-12(17)4-6-14/h2-7,9H,8,10H2,1H3
InChIKeyMRGVFBQIPZVVHM-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-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one
CID 66057251
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one
CID 116553852
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol
CID 54970698
2-(3-bromo-4-methoxyphenyl)-N-oxoacetamide
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CID 91880273
1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one
CID 116562954
2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 60672064
1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one
CID 66142964
2-(4-bromophenyl)sulfanyl-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43222143
2-(3-bromo-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847432

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one (CID 66057058) is 1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one is COc1ccc(CC(=O)CSc2ccc(Br)cc2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one?
The InChIKey is MRGVFBQIPZVVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O2S/c1-20-16-7-2-11(9-15(16)18)8-13(19)10-21-14-5-3-12(17)4-6-14/h2-7,9H,8,10H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one?
1-(3-bromo-4-methoxyphenyl)-3-(4-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-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66057058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).