1,9-dibromothianthrene

C12H6Br2S2 — CID 15270537

IUPAC1,9-dibromothianthrene
SMILESBrc1cccc2c1Sc1c(Br)cccc1S2
InChIInChI=1S/C12H6Br2S2/c13-7-3-1-5-9-11(7)16-12-8(14)4-2-6-10(12)15-9/h1-6H
InChIKeyHVPWKHWYNUDUHH-UHFFFAOYSA-N
MW374.12 g/mol
LogP5.83
Rot. Bonds

About 1,9-dibromothianthrene

1,9-dibromothianthrene (PubChem CID 15270537) has the molecular formula C12H6Br2S2 and a molecular weight of 374.12 g/mol. Its IUPAC name is 1,9-dibromothianthrene.

Molecular Properties

Compound Name1,9-dibromothianthrene
PubChem CID15270537
Molecular FormulaC12H6Br2S2
Molecular Weight374.12 g/mol
Exact Mass371.83
IUPAC Name1,9-dibromothianthrene
SMILESBrc1cccc2c1Sc1c(Br)cccc1S2
InChIInChI=1S/C12H6Br2S2/c13-7-3-1-5-9-11(7)16-12-8(14)4-2-6-10(12)15-9/h1-6H
InChIKeyHVPWKHWYNUDUHH-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.12
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,9-dibromothianthrene?
The IUPAC name of 1,9-dibromothianthrene (CID 15270537) is 1,9-dibromothianthrene.
What is the SMILES notation for 1,9-dibromothianthrene?
The canonical SMILES for 1,9-dibromothianthrene is Brc1cccc2c1Sc1c(Br)cccc1S2.
What is the InChIKey of 1,9-dibromothianthrene?
The InChIKey is HVPWKHWYNUDUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2S2/c13-7-3-1-5-9-11(7)16-12-8(14)4-2-6-10(12)15-9/h1-6H.
What are the key properties of 1,9-dibromothianthrene?
1,9-dibromothianthrene has a molecular weight of 374.12 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dibromothianthrene is sourced from PubChem (CID 15270537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).