1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone

C16H15BrO3S — CID 91880273

IUPAC1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C16H15BrO3S/c1-19-15-8-7-13(9-16(15)20-2)21-10-14(18)11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3
InChIKeyQTSZKMCYMKEYDD-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.44
Rot. Bonds6

About 1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone

1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone (PubChem CID 91880273) has the molecular formula C16H15BrO3S and a molecular weight of 367.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
PubChem CID91880273
Molecular FormulaC16H15BrO3S
Molecular Weight367.26 g/mol
Exact Mass365.99
IUPAC Name1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C16H15BrO3S/c1-19-15-8-7-13(9-16(15)20-2)21-10-14(18)11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3
InChIKeyQTSZKMCYMKEYDD-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43222143
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
2-(3,4-dimethoxyphenyl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 91880258
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851
2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid
CID 91880265
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
CID 91880262
2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 66054282
1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880247
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 22778312
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354
1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6477302

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone (CID 91880273) is 1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The InChIKey is QTSZKMCYMKEYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3S/c1-19-15-8-7-13(9-16(15)20-2)21-10-14(18)11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone?
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone has a molecular weight of 367.26 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone is sourced from PubChem (CID 91880273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).