1,2,3,6,7,8-hexachlorophenoxathiine

C12H2Cl6OS — CID 19906698

IUPAC1,2,3,6,7,8-hexachlorophenoxathiine
SMILESClc1cc2c(c(Cl)c1Cl)Oc1cc(Cl)c(Cl)c(Cl)c1S2
InChIInChI=1S/C12H2Cl6OS/c13-3-1-5-12(10(18)8(3)16)20-6-2-4(14)7(15)9(17)11(6)19-5/h1-2H
InChIKeyCZKFYTCWULSNNJ-UHFFFAOYSA-N
MW406.93 g/mol
LogP7.86
Rot. Bonds

About 1,2,3,6,7,8-hexachlorophenoxathiine

1,2,3,6,7,8-hexachlorophenoxathiine (PubChem CID 19906698) has the molecular formula C12H2Cl6OS and a molecular weight of 406.93 g/mol. Its IUPAC name is 1,2,3,6,7,8-hexachlorophenoxathiine.

Molecular Properties

Compound Name1,2,3,6,7,8-hexachlorophenoxathiine
PubChem CID19906698
Molecular FormulaC12H2Cl6OS
Molecular Weight406.93 g/mol
Exact Mass403.80
IUPAC Name1,2,3,6,7,8-hexachlorophenoxathiine
SMILESClc1cc2c(c(Cl)c1Cl)Oc1cc(Cl)c(Cl)c(Cl)c1S2
InChIInChI=1S/C12H2Cl6OS/c13-3-1-5-12(10(18)8(3)16)20-6-2-4(14)7(15)9(17)11(6)19-5/h1-2H
InChIKeyCZKFYTCWULSNNJ-UHFFFAOYSA-N
XLogP7.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.93
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,8-hexachlorophenoxathiine?
The IUPAC name of 1,2,3,6,7,8-hexachlorophenoxathiine (CID 19906698) is 1,2,3,6,7,8-hexachlorophenoxathiine.
What is the SMILES notation for 1,2,3,6,7,8-hexachlorophenoxathiine?
The canonical SMILES for 1,2,3,6,7,8-hexachlorophenoxathiine is Clc1cc2c(c(Cl)c1Cl)Oc1cc(Cl)c(Cl)c(Cl)c1S2.
What is the InChIKey of 1,2,3,6,7,8-hexachlorophenoxathiine?
The InChIKey is CZKFYTCWULSNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl6OS/c13-3-1-5-12(10(18)8(3)16)20-6-2-4(14)7(15)9(17)11(6)19-5/h1-2H.
What are the key properties of 1,2,3,6,7,8-hexachlorophenoxathiine?
1,2,3,6,7,8-hexachlorophenoxathiine has a molecular weight of 406.93 g/mol, XLogP of 7.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,7,8-hexachlorophenoxathiine is sourced from PubChem (CID 19906698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).