benzo[e][1]benzothiole-2-carboxylic acid

C13H8O2S — CID 13128315

IUPACbenzo[e][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(ccc3ccccc32)s1
InChIInChI=1S/C13H8O2S/c14-13(15)12-7-10-9-4-2-1-3-8(9)5-6-11(10)16-12/h1-7H,(H,14,15)
InChIKeyPCMJXXBWLSRGEV-UHFFFAOYSA-N
MW228.27 g/mol
LogP3.75
Rot. Bonds1

About benzo[e][1]benzothiole-2-carboxylic acid

benzo[e][1]benzothiole-2-carboxylic acid (PubChem CID 13128315) has the molecular formula C13H8O2S and a molecular weight of 228.27 g/mol. Its IUPAC name is benzo[e][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Namebenzo[e][1]benzothiole-2-carboxylic acid
PubChem CID13128315
Molecular FormulaC13H8O2S
Molecular Weight228.27 g/mol
Exact Mass228.02
IUPAC Namebenzo[e][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(ccc3ccccc32)s1
InChIInChI=1S/C13H8O2S/c14-13(15)12-7-10-9-4-2-1-3-8(9)5-6-11(10)16-12/h1-7H,(H,14,15)
InChIKeyPCMJXXBWLSRGEV-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzo(b)thiophene-2-carboxylic acid
CID 95864
4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
Dibenzothiophene-4-carboxylic acid
CID 29886
5,5-dimethyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
CID 29016559
Nsc105900
CID 266944
Benzo(b)thiophene-3-carboxylic acid
CID 601280
5-Methyl-1-benzothiophene-2-carboxylic acid
CID 605987
3-Methyl-1-benzothiophene-2-carboxylic acid
CID 821868
CD2314
CID 15293210
4-(2,2-Dimethyl-4-p-tolyl-2H-1-thia-anthracen-6-yl)-benzoic acid
CID 10478196
8-((1-Carboxyethyl)thio)-1-naphthoic acid
CID 2946575
5-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-thiophene-2-carboxylic acid
CID 10043729

Frequently Asked Questions

What is the IUPAC name of benzo[e][1]benzothiole-2-carboxylic acid?
The IUPAC name of benzo[e][1]benzothiole-2-carboxylic acid (CID 13128315) is benzo[e][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for benzo[e][1]benzothiole-2-carboxylic acid?
The canonical SMILES for benzo[e][1]benzothiole-2-carboxylic acid is O=C(O)c1cc2c(ccc3ccccc32)s1.
What is the InChIKey of benzo[e][1]benzothiole-2-carboxylic acid?
The InChIKey is PCMJXXBWLSRGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2S/c14-13(15)12-7-10-9-4-2-1-3-8(9)5-6-11(10)16-12/h1-7H,(H,14,15).
What are the key properties of benzo[e][1]benzothiole-2-carboxylic acid?
benzo[e][1]benzothiole-2-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 13128315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).