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

C13H6Cl4OS — CID 19906667

IUPAC1,3,7,8-tetrachloro-2-methylphenoxathiine
SMILESCc1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(Cl)cc1O2
InChIInChI=1S/C13H6Cl4OS/c1-5-6(14)2-10-13(12(5)17)19-11-4-8(16)7(15)3-9(11)18-10/h2-4H,1H3
InChIKeyKMSDGFGFHCEDSY-UHFFFAOYSA-N
MW352.07 g/mol
LogP6.87
Rot. Bonds

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

1,3,7,8-tetrachloro-2-methylphenoxathiine (PubChem CID 19906667) has the molecular formula C13H6Cl4OS and a molecular weight of 352.07 g/mol. Its IUPAC name is 1,3,7,8-tetrachloro-2-methylphenoxathiine.

Molecular Properties

Compound Name1,3,7,8-tetrachloro-2-methylphenoxathiine
PubChem CID19906667
Molecular FormulaC13H6Cl4OS
Molecular Weight352.07 g/mol
Exact Mass349.89
IUPAC Name1,3,7,8-tetrachloro-2-methylphenoxathiine
SMILESCc1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(Cl)cc1O2
InChIInChI=1S/C13H6Cl4OS/c1-5-6(14)2-10-13(12(5)17)19-11-4-8(16)7(15)3-9(11)18-10/h2-4H,1H3
InChIKeyKMSDGFGFHCEDSY-UHFFFAOYSA-N
XLogP6.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.07
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,8-tetrachloro-2-methylphenoxathiine?
The IUPAC name of 1,3,7,8-tetrachloro-2-methylphenoxathiine (CID 19906667) is 1,3,7,8-tetrachloro-2-methylphenoxathiine.
What is the SMILES notation for 1,3,7,8-tetrachloro-2-methylphenoxathiine?
The canonical SMILES for 1,3,7,8-tetrachloro-2-methylphenoxathiine is Cc1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(Cl)cc1O2.
What is the InChIKey of 1,3,7,8-tetrachloro-2-methylphenoxathiine?
The InChIKey is KMSDGFGFHCEDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4OS/c1-5-6(14)2-10-13(12(5)17)19-11-4-8(16)7(15)3-9(11)18-10/h2-4H,1H3.
What are the key properties of 1,3,7,8-tetrachloro-2-methylphenoxathiine?
1,3,7,8-tetrachloro-2-methylphenoxathiine has a molecular weight of 352.07 g/mol, XLogP of 6.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,8-tetrachloro-2-methylphenoxathiine is sourced from PubChem (CID 19906667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).