1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one

C12H13BrO2S — CID 79326421

IUPAC1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one
SMILESCC(SC1COC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2S/c1-8(16-11-6-15-7-11)12(14)9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3
InChIKeyVBTNVNYSAZJRBV-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.15
Rot. Bonds4

About 1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one

1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one (PubChem CID 79326421) has the molecular formula C12H13BrO2S and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one
PubChem CID79326421
Molecular FormulaC12H13BrO2S
Molecular Weight301.20 g/mol
Exact Mass299.98
IUPAC Name1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one
SMILESCC(SC1COC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2S/c1-8(16-11-6-15-7-11)12(14)9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3
InChIKeyVBTNVNYSAZJRBV-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one (CID 79326421) is 1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one is CC(SC1COC1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one?
The InChIKey is VBTNVNYSAZJRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c1-8(16-11-6-15-7-11)12(14)9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one?
1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one has a molecular weight of 301.20 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one is sourced from PubChem (CID 79326421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).