1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone

C12H15BrO2S — CID 43802116

IUPAC1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H15BrO2S/c1-3-6-16-8-11(14)9-4-5-12(15-2)10(13)7-9/h4-5,7H,3,6,8H2,1-2H3
InChIKeyKXHCRMDPYFIYIJ-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.78
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone

1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone (PubChem CID 43802116) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
PubChem CID43802116
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H15BrO2S/c1-3-6-16-8-11(14)9-4-5-12(15-2)10(13)7-9/h4-5,7H,3,6,8H2,1-2H3
InChIKeyKXHCRMDPYFIYIJ-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone
CID 82054156
ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate
CID 43801783
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
CID 43231211
2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid
CID 82052395
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136
1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 115778986

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone (CID 43802116) is 1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone is CCCSCC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone?
The InChIKey is KXHCRMDPYFIYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-3-6-16-8-11(14)9-4-5-12(15-2)10(13)7-9/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone?
1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone has a molecular weight of 303.22 g/mol, XLogP of 3.78, 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)-2-propylsulfanylethanone is sourced from PubChem (CID 43802116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).