1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine

C14H8Cl4OS — CID 19906673

IUPAC1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine
SMILESCc1c(Cl)cc(Cl)c2c1Oc1c(C)c(Cl)cc(Cl)c1S2
InChIInChI=1S/C14H8Cl4OS/c1-5-7(15)3-9(17)13-11(5)19-12-6(2)8(16)4-10(18)14(12)20-13/h3-4H,1-2H3
InChIKeyFLBJRQFZYHCPQW-UHFFFAOYSA-N
MW366.10 g/mol
LogP7.17
Rot. Bonds

About 1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine

1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine (PubChem CID 19906673) has the molecular formula C14H8Cl4OS and a molecular weight of 366.10 g/mol. Its IUPAC name is 1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine.

Molecular Properties

Compound Name1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine
PubChem CID19906673
Molecular FormulaC14H8Cl4OS
Molecular Weight366.10 g/mol
Exact Mass363.90
IUPAC Name1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine
SMILESCc1c(Cl)cc(Cl)c2c1Oc1c(C)c(Cl)cc(Cl)c1S2
InChIInChI=1S/C14H8Cl4OS/c1-5-7(15)3-9(17)13-11(5)19-12-6(2)8(16)4-10(18)14(12)20-13/h3-4H,1-2H3
InChIKeyFLBJRQFZYHCPQW-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

7-Chloro-2-methylphenoxathiine
CID 145925851
Phenoxathiin, 1,3,7,9-tetrachloro-2,8-dimethyl-
CID 10406557
1,3,7,8-Tetrachloro-2-methylphenoxathiine
CID 19906667
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
1,3,7-Trichloro-8-(methoxymethyl)phenoxathiine
CID 19906843
7-Chloro-2-ethylphenoxathiine
CID 20474398
1,3,9-Trichloro-2,7,8-trimethylphenoxathiine
CID 20823452
5-Chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene
CID 57263647
3,7-Dichloro-2,8-dimethylphenoxathiine
CID 70413379
1-chloro-4-propylsulfanyl-9H-xanthene
CID 90376476

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine?
The IUPAC name of 1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine (CID 19906673) is 1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine.
What is the SMILES notation for 1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine?
The canonical SMILES for 1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine is Cc1c(Cl)cc(Cl)c2c1Oc1c(C)c(Cl)cc(Cl)c1S2.
What is the InChIKey of 1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine?
The InChIKey is FLBJRQFZYHCPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4OS/c1-5-7(15)3-9(17)13-11(5)19-12-6(2)8(16)4-10(18)14(12)20-13/h3-4H,1-2H3.
What are the key properties of 1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine?
1,3,7,9-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 1,3,7,9-tetrachloro-4,6-dimethylphenoxathiine is sourced from PubChem (CID 19906673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).