1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one

C16H15BrO2S — CID 66142964

IUPAC1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one
SMILESCOc1ccccc1CC(=O)CSc1cccc(Br)c1
InChIInChI=1S/C16H15BrO2S/c1-19-16-8-3-2-5-12(16)9-14(18)11-20-15-7-4-6-13(17)10-15/h2-8,10H,9,11H2,1H3
InChIKeyKAMSACISGJYKPS-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.36
Rot. Bonds6

About 1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one

1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one (PubChem CID 66142964) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one
PubChem CID66142964
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Name1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one
SMILESCOc1ccccc1CC(=O)CSc1cccc(Br)c1
InChIInChI=1S/C16H15BrO2S/c1-19-16-8-3-2-5-12(16)9-14(18)11-20-15-7-4-6-13(17)10-15/h2-8,10H,9,11H2,1H3
InChIKeyKAMSACISGJYKPS-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 104793473
1-(2-fluoro-3-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 104793476
1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 66086002
1-(3-bromophenyl)-3-phenylsulfanylpropan-2-one
CID 65141916
1-(2-bromo-5-methoxyphenyl)-3-phenylsulfanylpropan-2-one
CID 65327335
1-(3-bromophenyl)sulfanyl-3-(3,4-dichlorophenyl)propan-2-one
CID 66144514
1-(4-bromothiophen-2-yl)-3-(2-methoxyphenyl)propan-2-one
CID 62620804
1-(2-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanylpropan-2-one
CID 104793475
1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
CID 66057058
N-(5-bromo-2-methoxyphenyl)-2-(2-methoxyphenyl)acetamide
CID 55905124
1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66144135
1-(3-bromophenyl)sulfanyl-3-(2-chloro-6-fluorophenyl)propan-2-one
CID 66144716

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one (CID 66142964) is 1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one is COc1ccccc1CC(=O)CSc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one?
The InChIKey is KAMSACISGJYKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-19-16-8-3-2-5-12(16)9-14(18)11-20-15-7-4-6-13(17)10-15/h2-8,10H,9,11H2,1H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one?
1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one has a molecular weight of 351.27 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one is sourced from PubChem (CID 66142964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).