1,3,7,8-tetrachloro-2-methoxyphenoxathiine

C13H6Cl4O2S — CID 19906743

IUPAC1,3,7,8-tetrachloro-2-methoxyphenoxathiine
SMILESCOc1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(Cl)cc1O2
InChIInChI=1S/C13H6Cl4O2S/c1-18-12-7(16)3-9-13(11(12)17)20-10-4-6(15)5(14)2-8(10)19-9/h2-4H,1H3
InChIKeyNFXFPTYYEVCOKP-UHFFFAOYSA-N
MW368.07 g/mol
LogP6.57
Rot. Bonds1

About 1,3,7,8-tetrachloro-2-methoxyphenoxathiine

1,3,7,8-tetrachloro-2-methoxyphenoxathiine (PubChem CID 19906743) has the molecular formula C13H6Cl4O2S and a molecular weight of 368.07 g/mol. Its IUPAC name is 1,3,7,8-tetrachloro-2-methoxyphenoxathiine.

Molecular Properties

Compound Name1,3,7,8-tetrachloro-2-methoxyphenoxathiine
PubChem CID19906743
Molecular FormulaC13H6Cl4O2S
Molecular Weight368.07 g/mol
Exact Mass365.88
IUPAC Name1,3,7,8-tetrachloro-2-methoxyphenoxathiine
SMILESCOc1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(Cl)cc1O2
InChIInChI=1S/C13H6Cl4O2S/c1-18-12-7(16)3-9-13(11(12)17)20-10-4-6(15)5(14)2-8(10)19-9/h2-4H,1H3
InChIKeyNFXFPTYYEVCOKP-UHFFFAOYSA-N
XLogP6.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.07
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,7,8-Tetrachlorophenoxathiine
CID 1719985
Dichlorophenoxathiin
CID 70577430
Tetrachlorophenoxathiin
CID 85613586
Trichlorophenoxathiin
CID 85613588
Pentachlorophenoxathiin
CID 85746704
Hexachlorophenoxathiin
CID 85746705
Heptachlorophenoxathiin
CID 85746708
2,3,8-Trichlorophenoxathiin
CID 129792896
Phenoxathiin, 2,3,4,7,8-pentachloro-
CID 6453328
1,3,7,8-Tetrachloro-2-phenoxyphenoxathiine
CID 19906666
1,2,3,6,7,8-Hexachlorophenoxathiine
CID 19906698
3,3,4,6,7,8-hexachloro-4H-phenoxathiine
CID 19906823

Frequently Asked Questions

What is the IUPAC name of 1,3,7,8-tetrachloro-2-methoxyphenoxathiine?
The IUPAC name of 1,3,7,8-tetrachloro-2-methoxyphenoxathiine (CID 19906743) is 1,3,7,8-tetrachloro-2-methoxyphenoxathiine.
What is the SMILES notation for 1,3,7,8-tetrachloro-2-methoxyphenoxathiine?
The canonical SMILES for 1,3,7,8-tetrachloro-2-methoxyphenoxathiine is COc1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(Cl)cc1O2.
What is the InChIKey of 1,3,7,8-tetrachloro-2-methoxyphenoxathiine?
The InChIKey is NFXFPTYYEVCOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4O2S/c1-18-12-7(16)3-9-13(11(12)17)20-10-4-6(15)5(14)2-8(10)19-9/h2-4H,1H3.
What are the key properties of 1,3,7,8-tetrachloro-2-methoxyphenoxathiine?
1,3,7,8-tetrachloro-2-methoxyphenoxathiine has a molecular weight of 368.07 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,8-tetrachloro-2-methoxyphenoxathiine is sourced from PubChem (CID 19906743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).