2-bromophenoxathiine

C12H7BrOS — CID 19816860

IUPAC2-bromophenoxathiine
SMILESBrc1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C12H7BrOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H
InChIKeyXYBJXEZKWFYIOP-UHFFFAOYSA-N
MW279.16 g/mol
LogP4.71
Rot. Bonds

About 2-bromophenoxathiine

2-bromophenoxathiine (PubChem CID 19816860) has the molecular formula C12H7BrOS and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-bromophenoxathiine.

Molecular Properties

Compound Name2-bromophenoxathiine
PubChem CID19816860
Molecular FormulaC12H7BrOS
Molecular Weight279.16 g/mol
Exact Mass277.94
IUPAC Name2-bromophenoxathiine
SMILESBrc1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C12H7BrOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H
InChIKeyXYBJXEZKWFYIOP-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenoxathiin
CID 9217
1-Bromophenoxathiin-10,10-dioxide
CID 628286
3-Bromophenoxathiine 10,10-dioxide
CID 10804948
6-Bromo-2,3-dihydro-1,4lambda6-benzoxathiine-4,4-dione
CID 131168112
2,8-Dibromophenoxanthin 10,10-dioxide
CID 12196583
2-Fluorophenoxathiin
CID 137218
Phenoxathiin, 2,8-dibromo-
CID 187905
3-Fluorophenoxathiine
CID 18687752
3-Iodophenoxathiin
CID 15828788
2-Iodophenoxathiine
CID 85530562
4-Iodophenoxathiine
CID 85817325
Phenoxathiin-5-oxide
CID 86648903

Frequently Asked Questions

What is the IUPAC name of 2-bromophenoxathiine?
The IUPAC name of 2-bromophenoxathiine (CID 19816860) is 2-bromophenoxathiine.
What is the SMILES notation for 2-bromophenoxathiine?
The canonical SMILES for 2-bromophenoxathiine is Brc1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of 2-bromophenoxathiine?
The InChIKey is XYBJXEZKWFYIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H.
What are the key properties of 2-bromophenoxathiine?
2-bromophenoxathiine has a molecular weight of 279.16 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromophenoxathiine is sourced from PubChem (CID 19816860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).