1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine

C14H8Cl4OS — CID 19906851

IUPAC1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine
SMILESCc1cc2c(c(Cl)c1Cl)Sc1c(cc(C)c(Cl)c1Cl)O2
InChIInChI=1S/C14H8Cl4OS/c1-5-3-7-13(11(17)9(5)15)20-14-8(19-7)4-6(2)10(16)12(14)18/h3-4H,1-2H3
InChIKeyVNAOZOQGZNHWGS-UHFFFAOYSA-N
MW366.10 g/mol
LogP7.17
Rot. Bonds

About 1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine

1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine (PubChem CID 19906851) has the molecular formula C14H8Cl4OS and a molecular weight of 366.10 g/mol. Its IUPAC name is 1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine.

Molecular Properties

Compound Name1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine
PubChem CID19906851
Molecular FormulaC14H8Cl4OS
Molecular Weight366.10 g/mol
Exact Mass363.90
IUPAC Name1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine
SMILESCc1cc2c(c(Cl)c1Cl)Sc1c(cc(C)c(Cl)c1Cl)O2
InChIInChI=1S/C14H8Cl4OS/c1-5-3-7-13(11(17)9(5)15)20-14-8(19-7)4-6(2)10(16)12(14)18/h3-4H,1-2H3
InChIKeyVNAOZOQGZNHWGS-UHFFFAOYSA-N
XLogP7.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.10
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6,8-Tetrachloro-3,7-dimethylphenoxathiine
CID 14833146
1,3,7,8-Tetrachloro-2-methylphenoxathiine
CID 19906667
2,3,7,8-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906702
1,2,6,8-Tetrachloro-3,9-dimethylphenoxathiine
CID 19906780
1,3,9-Trichloro-2,7,8-trimethylphenoxathiine
CID 20823452
2-Chloro-7-ethylphenoxathiine
CID 159674353

Frequently Asked Questions

What is the IUPAC name of 1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine?
The IUPAC name of 1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine (CID 19906851) is 1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine.
What is the SMILES notation for 1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine?
The canonical SMILES for 1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine is Cc1cc2c(c(Cl)c1Cl)Sc1c(cc(C)c(Cl)c1Cl)O2.
What is the InChIKey of 1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine?
The InChIKey is VNAOZOQGZNHWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4OS/c1-5-3-7-13(11(17)9(5)15)20-14-8(19-7)4-6(2)10(16)12(14)18/h3-4H,1-2H3.
What are the key properties of 1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine?
1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine has a molecular weight of 366.10 g/mol, XLogP of 7.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8,9-tetrachloro-3,7-dimethylphenoxathiine is sourced from PubChem (CID 19906851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).