thianthrene-2,7-dicarboxylic acid;hydrochloride

C14H9ClO4S2 — CID 175394841

IUPACthianthrene-2,7-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)Sc1ccc(C(=O)O)cc1S2
InChIInChI=1S/C14H8O4S2.ClH/c15-13(16)7-1-3-9-11(5-7)20-10-4-2-8(14(17)18)6-12(10)19-9;/h1-6H,(H,15,16)(H,17,18);1H
InChIKeyLYJCXJYWPZGRNG-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.12
Rot. Bonds2

About thianthrene-2,7-dicarboxylic acid;hydrochloride

thianthrene-2,7-dicarboxylic acid;hydrochloride (PubChem CID 175394841) has the molecular formula C14H9ClO4S2 and a molecular weight of 340.81 g/mol. Its IUPAC name is thianthrene-2,7-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Namethianthrene-2,7-dicarboxylic acid;hydrochloride
PubChem CID175394841
Molecular FormulaC14H9ClO4S2
Molecular Weight340.81 g/mol
Exact Mass339.96
IUPAC Namethianthrene-2,7-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)Sc1ccc(C(=O)O)cc1S2
InChIInChI=1S/C14H8O4S2.ClH/c15-13(16)7-1-3-9-11(5-7)20-10-4-2-8(14(17)18)6-12(10)19-9;/h1-6H,(H,15,16)(H,17,18);1H
InChIKeyLYJCXJYWPZGRNG-UHFFFAOYSA-N
XLogP4.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromothianthrene-2-carboxylic acid
CID 22139422
10H-phenothiazine-2-carboxylic acid;hydrochloride
CID 142625462
thianthrene-2-carbonyl chloride
CID 15866382
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
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
8,9-dichloro-10H-phenothiazine-3-carboxylic acid
CID 10018387
oxophosphane;terephthalic acid
CID 175391404
4-(4-carboxy-2-chlorophenyl)-3-chlorobenzoic acid;dihydrochloride
CID 67933510
terephthalic acid
CID 160582437
2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one
CID 146602714
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402

Frequently Asked Questions

What is the IUPAC name of thianthrene-2,7-dicarboxylic acid;hydrochloride?
The IUPAC name of thianthrene-2,7-dicarboxylic acid;hydrochloride (CID 175394841) is thianthrene-2,7-dicarboxylic acid;hydrochloride.
What is the SMILES notation for thianthrene-2,7-dicarboxylic acid;hydrochloride?
The canonical SMILES for thianthrene-2,7-dicarboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2c(c1)Sc1ccc(C(=O)O)cc1S2.
What is the InChIKey of thianthrene-2,7-dicarboxylic acid;hydrochloride?
The InChIKey is LYJCXJYWPZGRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4S2.ClH/c15-13(16)7-1-3-9-11(5-7)20-10-4-2-8(14(17)18)6-12(10)19-9;/h1-6H,(H,15,16)(H,17,18);1H.
What are the key properties of thianthrene-2,7-dicarboxylic acid;hydrochloride?
thianthrene-2,7-dicarboxylic acid;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thianthrene-2,7-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 175394841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).