1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one

C12H15BrO2S — CID 79566888

IUPAC1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one
SMILESCCCOCC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2S/c1-2-7-15-8-11(14)9-16-12-5-3-10(13)4-6-12/h3-6H,2,7-9H2,1H3
InChIKeyUBQOZXDWYXJVJF-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.54
Rot. Bonds7

About 1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one

1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one (PubChem CID 79566888) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one
PubChem CID79566888
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one
SMILESCCCOCC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2S/c1-2-7-15-8-11(14)9-16-12-5-3-10(13)4-6-12/h3-6H,2,7-9H2,1H3
InChIKeyUBQOZXDWYXJVJF-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.54
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-(4-bromophenyl)sulfanylhexan-2-one
CID 66056259
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
2-(4-bromophenyl)sulfanyl-1-(2-propoxyphenyl)ethanone
CID 104659319
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one
CID 62621749
1-bromo-4-propylsulfanylbenzene;hydrofluoride
CID 174332462
2-(4-bromophenyl)sulfanylethyl acetate
CID 152673252
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate
CID 43423729
2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114640903
1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
CID 66057058
1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one
CID 66057251
2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 66054282
1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 66055470

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one (CID 79566888) is 1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one is CCCOCC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one?
The InChIKey is UBQOZXDWYXJVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-2-7-15-8-11(14)9-16-12-5-3-10(13)4-6-12/h3-6H,2,7-9H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one?
1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one has a molecular weight of 303.22 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one is sourced from PubChem (CID 79566888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).