1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine

C14H6Cl6OS — CID 19906844

IUPAC1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine
SMILESCc1c(Cl)c(Cl)c2c(c1Cl)Sc1c(Cl)c(C)c(Cl)c(Cl)c1O2
InChIInChI=1S/C14H6Cl6OS/c1-3-5(15)9(19)11-13(7(3)17)22-14-8(18)4(2)6(16)10(20)12(14)21-11/h1-2H3
InChIKeyOPXBBOOWSCNBHD-UHFFFAOYSA-N
MW434.99 g/mol
LogP8.48
Rot. Bonds

About 1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine

1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine (PubChem CID 19906844) has the molecular formula C14H6Cl6OS and a molecular weight of 434.99 g/mol. Its IUPAC name is 1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine.

Molecular Properties

Compound Name1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine
PubChem CID19906844
Molecular FormulaC14H6Cl6OS
Molecular Weight434.99 g/mol
Exact Mass431.83
IUPAC Name1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine
SMILESCc1c(Cl)c(Cl)c2c(c1Cl)Sc1c(Cl)c(C)c(Cl)c(Cl)c1O2
InChIInChI=1S/C14H6Cl6OS/c1-3-5(15)9(19)11-13(7(3)17)22-14-8(18)4(2)6(16)10(20)12(14)21-11/h1-2H3
InChIKeyOPXBBOOWSCNBHD-UHFFFAOYSA-N
XLogP8.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.99
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine?
The IUPAC name of 1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine (CID 19906844) is 1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine.
What is the SMILES notation for 1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine?
The canonical SMILES for 1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine is Cc1c(Cl)c(Cl)c2c(c1Cl)Sc1c(Cl)c(C)c(Cl)c(Cl)c1O2.
What is the InChIKey of 1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine?
The InChIKey is OPXBBOOWSCNBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl6OS/c1-3-5(15)9(19)11-13(7(3)17)22-14-8(18)4(2)6(16)10(20)12(14)21-11/h1-2H3.
What are the key properties of 1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine?
1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine has a molecular weight of 434.99 g/mol, XLogP of 8.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,9-hexachloro-2,8-dimethylphenoxathiine is sourced from PubChem (CID 19906844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).