2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine

C14H8Cl4OS — CID 19906702

IUPAC2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine
SMILESCc1c(Cl)c(Cl)cc2c1Oc1c(cc(Cl)c(Cl)c1C)S2
InChIInChI=1S/C14H8Cl4OS/c1-5-11(17)7(15)3-9-13(5)19-14-6(2)12(18)8(16)4-10(14)20-9/h3-4H,1-2H3
InChIKeyMAXCNKSWHAOFFL-UHFFFAOYSA-N
MW366.10 g/mol
LogP7.17
Rot. Bonds

About 2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine

2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine (PubChem CID 19906702) has the molecular formula C14H8Cl4OS and a molecular weight of 366.10 g/mol. Its IUPAC name is 2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine.

Molecular Properties

Compound Name2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine
PubChem CID19906702
Molecular FormulaC14H8Cl4OS
Molecular Weight366.10 g/mol
Exact Mass363.90
IUPAC Name2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine
SMILESCc1c(Cl)c(Cl)cc2c1Oc1c(cc(Cl)c(Cl)c1C)S2
InChIInChI=1S/C14H8Cl4OS/c1-5-11(17)7(15)3-9-13(5)19-14-6(2)12(18)8(16)4-10(14)20-9/h3-4H,1-2H3
InChIKeyMAXCNKSWHAOFFL-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

2,3,7,8-Tetrachlorophenoxathiine
CID 1719985
Phenoxathiin, 1,3,7,9-tetrachloro-2,8-dimethyl-
CID 10406557
1,3,7,8-Tetrachloro-2-methylphenoxathiine
CID 19906667
1,3,7,9-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906673
2,3,7,8-Tetrachlorophenoxathiine-1,4-dicarbonitrile
CID 19906718
2-Benzyl-3,7,8-trichlorophenoxathiine
CID 19906762
1,2,8,9-Tetrachloro-3,7-dimethylphenoxathiine
CID 19906851
2-Chloro-1,4-dimethylphenoxathiine
CID 20215603
2,3,7-Trichloro-8-ethoxy-4-methylphenoxathiine
CID 23569106
2,3,7-Trichloro-8-methoxy-4-methylphenoxathiine
CID 23569107
3,7,8-Trichloro-6-methylphenoxathiin-2-ol
CID 23569108
3,7-Dichloro-2,8-dimethylphenoxathiine
CID 70413379

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine?
The IUPAC name of 2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine (CID 19906702) is 2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine.
What is the SMILES notation for 2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine?
The canonical SMILES for 2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine is Cc1c(Cl)c(Cl)cc2c1Oc1c(cc(Cl)c(Cl)c1C)S2.
What is the InChIKey of 2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine?
The InChIKey is MAXCNKSWHAOFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4OS/c1-5-11(17)7(15)3-9-13(5)19-14-6(2)12(18)8(16)4-10(14)20-9/h3-4H,1-2H3.
What are the key properties of 2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine?
2,3,7,8-tetrachloro-4,6-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 2,3,7,8-tetrachloro-4,6-dimethylphenoxathiine is sourced from PubChem (CID 19906702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).