1,3,8-trichlorothianthrene

C12H5Cl3S2 — CID 132918769

IUPAC1,3,8-trichlorothianthrene
SMILESClc1ccc2c(c1)Sc1c(Cl)cc(Cl)cc1S2
InChIInChI=1S/C12H5Cl3S2/c13-6-1-2-9-10(4-6)17-12-8(15)3-7(14)5-11(12)16-9/h1-5H
InChIKeyIQAKQZYFHWPFEP-UHFFFAOYSA-N
MW319.67 g/mol
LogP6.26
Rot. Bonds

About 1,3,8-trichlorothianthrene

1,3,8-trichlorothianthrene (PubChem CID 132918769) has the molecular formula C12H5Cl3S2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 1,3,8-trichlorothianthrene.

Molecular Properties

Compound Name1,3,8-trichlorothianthrene
PubChem CID132918769
Molecular FormulaC12H5Cl3S2
Molecular Weight319.67 g/mol
Exact Mass317.89
IUPAC Name1,3,8-trichlorothianthrene
SMILESClc1ccc2c(c1)Sc1c(Cl)cc(Cl)cc1S2
InChIInChI=1S/C12H5Cl3S2/c13-6-1-2-9-10(4-6)17-12-8(15)3-7(14)5-11(12)16-9/h1-5H
InChIKeyIQAKQZYFHWPFEP-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.67
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-trichlorothianthrene?
The IUPAC name of 1,3,8-trichlorothianthrene (CID 132918769) is 1,3,8-trichlorothianthrene.
What is the SMILES notation for 1,3,8-trichlorothianthrene?
The canonical SMILES for 1,3,8-trichlorothianthrene is Clc1ccc2c(c1)Sc1c(Cl)cc(Cl)cc1S2.
What is the InChIKey of 1,3,8-trichlorothianthrene?
The InChIKey is IQAKQZYFHWPFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3S2/c13-6-1-2-9-10(4-6)17-12-8(15)3-7(14)5-11(12)16-9/h1-5H.
What are the key properties of 1,3,8-trichlorothianthrene?
1,3,8-trichlorothianthrene has a molecular weight of 319.67 g/mol, XLogP of 6.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trichlorothianthrene is sourced from PubChem (CID 132918769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).