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

C14H8Cl4OS — CID 10406557

IUPAC1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine
SMILESCc1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C)c1Cl)O2
InChIInChI=1S/C14H8Cl4OS/c1-5-7(15)3-9-13(11(5)17)20-14-10(19-9)4-8(16)6(2)12(14)18/h3-4H,1-2H3
InChIKeyVDANVQYGBFMMTD-UHFFFAOYSA-N
MW366.10 g/mol
LogP7.17
Rot. Bonds

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

1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine (PubChem CID 10406557) has the molecular formula C14H8Cl4OS and a molecular weight of 366.10 g/mol. Its IUPAC name is 1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine.

Molecular Properties

Compound Name1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine
PubChem CID10406557
Molecular FormulaC14H8Cl4OS
Molecular Weight366.10 g/mol
Exact Mass363.90
IUPAC Name1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine
SMILESCc1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C)c1Cl)O2
InChIInChI=1S/C14H8Cl4OS/c1-5-7(15)3-9-13(11(5)17)20-14-10(19-9)4-8(16)6(2)12(14)18/h3-4H,1-2H3
InChIKeyVDANVQYGBFMMTD-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

3,7-Dichloro-2-(trifluoromethyl)phenoxathiine
CID 67908916
2-Chloro-8-methylphenoxathiine
CID 85966246
7-Chloro-2-methylphenoxathiine
CID 145925851
3-Chloro-7-methylphenoxathiine
CID 145925862
1,3,7,8-Tetrachloro-2-methylphenoxathiine
CID 19906667
3,7-Dichlorophenoxathiine-2,8-dicarbonitrile
CID 19906669
1,3,7,9-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906673
2,3,7,8-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906702
1,3,7,9-Tetrachloro-2,8-diethylphenoxathiine
CID 19906715
1,3,7,9-Tetrachloro-2,8-diphenylphenoxathiine
CID 19906716
1-(8-Acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone
CID 19906729
Methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate
CID 19906750

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine?
The IUPAC name of 1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine (CID 10406557) is 1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine.
What is the SMILES notation for 1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine?
The canonical SMILES for 1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine is Cc1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C)c1Cl)O2.
What is the InChIKey of 1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine?
The InChIKey is VDANVQYGBFMMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4OS/c1-5-7(15)3-9-13(11(5)17)20-14-10(19-9)4-8(16)6(2)12(14)18/h3-4H,1-2H3.
What are the key properties of 1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine?
1,3,7,9-tetrachloro-2,8-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 1,3,7,9-tetrachloro-2,8-dimethylphenoxathiine is sourced from PubChem (CID 10406557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).