2,7-dibromo-3,8-dichlorothianthrene

C12H4Br2Cl2S2 — CID 19906812

IUPAC2,7-dibromo-3,8-dichlorothianthrene
SMILESClc1cc2c(cc1Br)Sc1cc(Cl)c(Br)cc1S2
InChIInChI=1S/C12H4Br2Cl2S2/c13-5-1-9-11(3-7(5)15)18-10-2-6(14)8(16)4-12(10)17-9/h1-4H
InChIKeyXEECZUOYJVXRSU-UHFFFAOYSA-N
MW443.01 g/mol
LogP7.13
Rot. Bonds

About 2,7-dibromo-3,8-dichlorothianthrene

2,7-dibromo-3,8-dichlorothianthrene (PubChem CID 19906812) has the molecular formula C12H4Br2Cl2S2 and a molecular weight of 443.01 g/mol. Its IUPAC name is 2,7-dibromo-3,8-dichlorothianthrene.

Molecular Properties

Compound Name2,7-dibromo-3,8-dichlorothianthrene
PubChem CID19906812
Molecular FormulaC12H4Br2Cl2S2
Molecular Weight443.01 g/mol
Exact Mass439.75
IUPAC Name2,7-dibromo-3,8-dichlorothianthrene
SMILESClc1cc2c(cc1Br)Sc1cc(Cl)c(Br)cc1S2
InChIInChI=1S/C12H4Br2Cl2S2/c13-5-1-9-11(3-7(5)15)18-10-2-6(14)8(16)4-12(10)17-9/h1-4H
InChIKeyXEECZUOYJVXRSU-UHFFFAOYSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-3,8-dichlorothianthrene?
The IUPAC name of 2,7-dibromo-3,8-dichlorothianthrene (CID 19906812) is 2,7-dibromo-3,8-dichlorothianthrene.
What is the SMILES notation for 2,7-dibromo-3,8-dichlorothianthrene?
The canonical SMILES for 2,7-dibromo-3,8-dichlorothianthrene is Clc1cc2c(cc1Br)Sc1cc(Cl)c(Br)cc1S2.
What is the InChIKey of 2,7-dibromo-3,8-dichlorothianthrene?
The InChIKey is XEECZUOYJVXRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2Cl2S2/c13-5-1-9-11(3-7(5)15)18-10-2-6(14)8(16)4-12(10)17-9/h1-4H.
What are the key properties of 2,7-dibromo-3,8-dichlorothianthrene?
2,7-dibromo-3,8-dichlorothianthrene has a molecular weight of 443.01 g/mol, XLogP of 7.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-3,8-dichlorothianthrene is sourced from PubChem (CID 19906812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).