2-bromo-1-phenoxathiin-2-ylethanone

C14H9BrO2S — CID 614968

IUPAC2-bromo-1-phenoxathiin-2-ylethanone
SMILESO=C(CBr)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C14H9BrO2S/c15-8-10(16)9-5-6-12-14(7-9)18-13-4-2-1-3-11(13)17-12/h1-7H,8H2
InChIKeyPHPREENNXYTOEE-UHFFFAOYSA-N
MW321.20 g/mol
LogP4.52
Rot. Bonds2

About 2-bromo-1-phenoxathiin-2-ylethanone

2-bromo-1-phenoxathiin-2-ylethanone (PubChem CID 614968) has the molecular formula C14H9BrO2S and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-bromo-1-phenoxathiin-2-ylethanone.

Molecular Properties

Compound Name2-bromo-1-phenoxathiin-2-ylethanone
PubChem CID614968
Molecular FormulaC14H9BrO2S
Molecular Weight321.20 g/mol
Exact Mass319.95
IUPAC Name2-bromo-1-phenoxathiin-2-ylethanone
SMILESO=C(CBr)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C14H9BrO2S/c15-8-10(16)9-5-6-12-14(7-9)18-13-4-2-1-3-11(13)17-12/h1-7H,8H2
InChIKeyPHPREENNXYTOEE-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenoxathiin-2-ylethanone?
The IUPAC name of 2-bromo-1-phenoxathiin-2-ylethanone (CID 614968) is 2-bromo-1-phenoxathiin-2-ylethanone.
What is the SMILES notation for 2-bromo-1-phenoxathiin-2-ylethanone?
The canonical SMILES for 2-bromo-1-phenoxathiin-2-ylethanone is O=C(CBr)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of 2-bromo-1-phenoxathiin-2-ylethanone?
The InChIKey is PHPREENNXYTOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO2S/c15-8-10(16)9-5-6-12-14(7-9)18-13-4-2-1-3-11(13)17-12/h1-7H,8H2.
What are the key properties of 2-bromo-1-phenoxathiin-2-ylethanone?
2-bromo-1-phenoxathiin-2-ylethanone has a molecular weight of 321.20 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenoxathiin-2-ylethanone is sourced from PubChem (CID 614968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).