2,8-dimethylphenoxathiine 10-oxide

C28H24O4S2 — CID 139056216

IUPAC2,8-dimethylphenoxathiine 10-oxide
SMILESCc1ccc2c(c1)S(=O)c1cc(C)ccc1O2.Cc1ccc2c(c1)S(=O)c1cc(C)ccc1O2
InChIInChI=1S/2C14H12O2S/c2*1-9-3-5-11-13(7-9)17(15)14-8-10(2)4-6-12(14)16-11/h2*3-8H,1-2H3
InChIKeyOKIKGOFPVPLEGS-UHFFFAOYSA-N
MW488.63 g/mol
LogP7.15
Rot. Bonds

About 2,8-dimethylphenoxathiine 10-oxide

2,8-dimethylphenoxathiine 10-oxide (PubChem CID 139056216) has the molecular formula C28H24O4S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2,8-dimethylphenoxathiine 10-oxide.

Molecular Properties

Compound Name2,8-dimethylphenoxathiine 10-oxide
PubChem CID139056216
Molecular FormulaC28H24O4S2
Molecular Weight488.63 g/mol
Exact Mass488.11
IUPAC Name2,8-dimethylphenoxathiine 10-oxide
SMILESCc1ccc2c(c1)S(=O)c1cc(C)ccc1O2.Cc1ccc2c(c1)S(=O)c1cc(C)ccc1O2
InChIInChI=1S/2C14H12O2S/c2*1-9-3-5-11-13(7-9)17(15)14-8-10(2)4-6-12(14)16-11/h2*3-8H,1-2H3
InChIKeyOKIKGOFPVPLEGS-UHFFFAOYSA-N
XLogP7.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethylphenoxathiine 10-oxide?
The IUPAC name of 2,8-dimethylphenoxathiine 10-oxide (CID 139056216) is 2,8-dimethylphenoxathiine 10-oxide.
What is the SMILES notation for 2,8-dimethylphenoxathiine 10-oxide?
The canonical SMILES for 2,8-dimethylphenoxathiine 10-oxide is Cc1ccc2c(c1)S(=O)c1cc(C)ccc1O2.Cc1ccc2c(c1)S(=O)c1cc(C)ccc1O2.
What is the InChIKey of 2,8-dimethylphenoxathiine 10-oxide?
The InChIKey is OKIKGOFPVPLEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12O2S/c2*1-9-3-5-11-13(7-9)17(15)14-8-10(2)4-6-12(14)16-11/h2*3-8H,1-2H3.
What are the key properties of 2,8-dimethylphenoxathiine 10-oxide?
2,8-dimethylphenoxathiine 10-oxide has a molecular weight of 488.63 g/mol, XLogP of 7.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethylphenoxathiine 10-oxide is sourced from PubChem (CID 139056216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).