6-bromothianthrene-2-carboxylic acid

C13H7BrO2S2 — CID 22139422

IUPAC6-bromothianthrene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Sc1cccc(Br)c1S2
InChIInChI=1S/C13H7BrO2S2/c14-8-2-1-3-10-12(8)18-9-5-4-7(13(15)16)6-11(9)17-10/h1-6H,(H,15,16)
InChIKeyPADAZVACQREKMQ-UHFFFAOYSA-N
MW339.24 g/mol
LogP4.76
Rot. Bonds1

About 6-bromothianthrene-2-carboxylic acid

6-bromothianthrene-2-carboxylic acid (PubChem CID 22139422) has the molecular formula C13H7BrO2S2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 6-bromothianthrene-2-carboxylic acid.

Molecular Properties

Compound Name6-bromothianthrene-2-carboxylic acid
PubChem CID22139422
Molecular FormulaC13H7BrO2S2
Molecular Weight339.24 g/mol
Exact Mass337.91
IUPAC Name6-bromothianthrene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Sc1cccc(Br)c1S2
InChIInChI=1S/C13H7BrO2S2/c14-8-2-1-3-10-12(8)18-9-5-4-7(13(15)16)6-11(9)17-10/h1-6H,(H,15,16)
InChIKeyPADAZVACQREKMQ-UHFFFAOYSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
6-bromothianthren-2-amine
CID 59797430
1,9-dibromothianthrene
CID 15270537
9-bromothianthren-1-ol
CID 68533985
(8-benzoylthianthren-2-yl)-phenylmethanone
CID 19906753
10H-phenothiazine-2-carboxylic acid;hydrochloride
CID 142625462
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one
CID 146602249
2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one
CID 118917693
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of 6-bromothianthrene-2-carboxylic acid?
The IUPAC name of 6-bromothianthrene-2-carboxylic acid (CID 22139422) is 6-bromothianthrene-2-carboxylic acid.
What is the SMILES notation for 6-bromothianthrene-2-carboxylic acid?
The canonical SMILES for 6-bromothianthrene-2-carboxylic acid is O=C(O)c1ccc2c(c1)Sc1cccc(Br)c1S2.
What is the InChIKey of 6-bromothianthrene-2-carboxylic acid?
The InChIKey is PADAZVACQREKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrO2S2/c14-8-2-1-3-10-12(8)18-9-5-4-7(13(15)16)6-11(9)17-10/h1-6H,(H,15,16).
What are the key properties of 6-bromothianthrene-2-carboxylic acid?
6-bromothianthrene-2-carboxylic acid has a molecular weight of 339.24 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromothianthrene-2-carboxylic acid is sourced from PubChem (CID 22139422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).