2,8-dibromo-10,10-diphenylphenoxathiine

C24H16Br2OS — CID 138720140

IUPAC2,8-dibromo-10,10-diphenylphenoxathiine
SMILESBrc1ccc2c(c1)S(c1ccccc1)(c1ccccc1)c1cc(Br)ccc1O2
InChIInChI=1S/C24H16Br2OS/c25-17-11-13-21-23(15-17)28(19-7-3-1-4-8-19,20-9-5-2-6-10-20)24-16-18(26)12-14-22(24)27-21/h1-16H
InChIKeyFDTXTILTNUGNFJ-UHFFFAOYSA-N
MW512.27 g/mol
LogP8.66
Rot. Bonds2

About 2,8-dibromo-10,10-diphenylphenoxathiine

2,8-dibromo-10,10-diphenylphenoxathiine (PubChem CID 138720140) has the molecular formula C24H16Br2OS and a molecular weight of 512.27 g/mol. Its IUPAC name is 2,8-dibromo-10,10-diphenylphenoxathiine.

Molecular Properties

Compound Name2,8-dibromo-10,10-diphenylphenoxathiine
PubChem CID138720140
Molecular FormulaC24H16Br2OS
Molecular Weight512.27 g/mol
Exact Mass509.93
IUPAC Name2,8-dibromo-10,10-diphenylphenoxathiine
SMILESBrc1ccc2c(c1)S(c1ccccc1)(c1ccccc1)c1cc(Br)ccc1O2
InChIInChI=1S/C24H16Br2OS/c25-17-11-13-21-23(15-17)28(19-7-3-1-4-8-19,20-9-5-2-6-10-20)24-16-18(26)12-14-22(24)27-21/h1-16H
InChIKeyFDTXTILTNUGNFJ-UHFFFAOYSA-N
XLogP8.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.27
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,8-dibromo-10,10-diphenylphenoxathiine?
The IUPAC name of 2,8-dibromo-10,10-diphenylphenoxathiine (CID 138720140) is 2,8-dibromo-10,10-diphenylphenoxathiine.
What is the SMILES notation for 2,8-dibromo-10,10-diphenylphenoxathiine?
The canonical SMILES for 2,8-dibromo-10,10-diphenylphenoxathiine is Brc1ccc2c(c1)S(c1ccccc1)(c1ccccc1)c1cc(Br)ccc1O2.
What is the InChIKey of 2,8-dibromo-10,10-diphenylphenoxathiine?
The InChIKey is FDTXTILTNUGNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Br2OS/c25-17-11-13-21-23(15-17)28(19-7-3-1-4-8-19,20-9-5-2-6-10-20)24-16-18(26)12-14-22(24)27-21/h1-16H.
What are the key properties of 2,8-dibromo-10,10-diphenylphenoxathiine?
2,8-dibromo-10,10-diphenylphenoxathiine has a molecular weight of 512.27 g/mol, XLogP of 8.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dibromo-10,10-diphenylphenoxathiine is sourced from PubChem (CID 138720140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).