1,3,6,8-tetrachlorothianthrene

C12H4Cl4S2 — CID 46176868

IUPAC1,3,6,8-tetrachlorothianthrene
SMILESClc1cc(Cl)c2c(c1)Sc1c(Cl)cc(Cl)cc1S2
InChIInChI=1S/C12H4Cl4S2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H
InChIKeyIHLRPYRBFKSULE-UHFFFAOYSA-N
MW354.11 g/mol
LogP6.92
Rot. Bonds

About 1,3,6,8-tetrachlorothianthrene

1,3,6,8-tetrachlorothianthrene (PubChem CID 46176868) has the molecular formula C12H4Cl4S2 and a molecular weight of 354.11 g/mol. Its IUPAC name is 1,3,6,8-tetrachlorothianthrene.

Molecular Properties

Compound Name1,3,6,8-tetrachlorothianthrene
PubChem CID46176868
Molecular FormulaC12H4Cl4S2
Molecular Weight354.11 g/mol
Exact Mass351.85
IUPAC Name1,3,6,8-tetrachlorothianthrene
SMILESClc1cc(Cl)c2c(c1)Sc1c(Cl)cc(Cl)cc1S2
InChIInChI=1S/C12H4Cl4S2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H
InChIKeyIHLRPYRBFKSULE-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.11
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrachlorothianthrene?
The IUPAC name of 1,3,6,8-tetrachlorothianthrene (CID 46176868) is 1,3,6,8-tetrachlorothianthrene.
What is the SMILES notation for 1,3,6,8-tetrachlorothianthrene?
The canonical SMILES for 1,3,6,8-tetrachlorothianthrene is Clc1cc(Cl)c2c(c1)Sc1c(Cl)cc(Cl)cc1S2.
What is the InChIKey of 1,3,6,8-tetrachlorothianthrene?
The InChIKey is IHLRPYRBFKSULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl4S2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H.
What are the key properties of 1,3,6,8-tetrachlorothianthrene?
1,3,6,8-tetrachlorothianthrene has a molecular weight of 354.11 g/mol, XLogP of 6.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrachlorothianthrene is sourced from PubChem (CID 46176868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).