3,3,4,6,7,8-hexachloro-4H-phenoxathiine

C12H4Cl6OS — CID 19906823

IUPAC3,3,4,6,7,8-hexachloro-4H-phenoxathiine
SMILESClc1cc2c(c(Cl)c1Cl)OC1=C(C=CC(Cl)(Cl)C1Cl)S2
InChIInChI=1S/C12H4Cl6OS/c13-4-3-6-9(8(15)7(4)14)19-10-5(20-6)1-2-12(17,18)11(10)16/h1-3,11H
InChIKeyNIRANGCMHJWIAA-UHFFFAOYSA-N
MW408.95 g/mol
LogP6.69
Rot. Bonds

About 3,3,4,6,7,8-hexachloro-4H-phenoxathiine

3,3,4,6,7,8-hexachloro-4H-phenoxathiine (PubChem CID 19906823) has the molecular formula C12H4Cl6OS and a molecular weight of 408.95 g/mol. Its IUPAC name is 3,3,4,6,7,8-hexachloro-4H-phenoxathiine.

Molecular Properties

Compound Name3,3,4,6,7,8-hexachloro-4H-phenoxathiine
PubChem CID19906823
Molecular FormulaC12H4Cl6OS
Molecular Weight408.95 g/mol
Exact Mass405.81
IUPAC Name3,3,4,6,7,8-hexachloro-4H-phenoxathiine
SMILESClc1cc2c(c(Cl)c1Cl)OC1=C(C=CC(Cl)(Cl)C1Cl)S2
InChIInChI=1S/C12H4Cl6OS/c13-4-3-6-9(8(15)7(4)14)19-10-5(20-6)1-2-12(17,18)11(10)16/h1-3,11H
InChIKeyNIRANGCMHJWIAA-UHFFFAOYSA-N
XLogP6.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.95
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,6,7,8-hexachloro-4H-phenoxathiine?
The IUPAC name of 3,3,4,6,7,8-hexachloro-4H-phenoxathiine (CID 19906823) is 3,3,4,6,7,8-hexachloro-4H-phenoxathiine.
What is the SMILES notation for 3,3,4,6,7,8-hexachloro-4H-phenoxathiine?
The canonical SMILES for 3,3,4,6,7,8-hexachloro-4H-phenoxathiine is Clc1cc2c(c(Cl)c1Cl)OC1=C(C=CC(Cl)(Cl)C1Cl)S2.
What is the InChIKey of 3,3,4,6,7,8-hexachloro-4H-phenoxathiine?
The InChIKey is NIRANGCMHJWIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6OS/c13-4-3-6-9(8(15)7(4)14)19-10-5(20-6)1-2-12(17,18)11(10)16/h1-3,11H.
What are the key properties of 3,3,4,6,7,8-hexachloro-4H-phenoxathiine?
3,3,4,6,7,8-hexachloro-4H-phenoxathiine has a molecular weight of 408.95 g/mol, XLogP of 6.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,6,7,8-hexachloro-4H-phenoxathiine is sourced from PubChem (CID 19906823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).