6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C15H14O2S — CID 23117352

IUPAC6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1cc(C)c2c(c1)-c1sc(C(=O)O)cc1CC2
InChIInChI=1S/C15H14O2S/c1-8-5-9(2)11-4-3-10-7-13(15(16)17)18-14(10)12(11)6-8/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyLOTIJNBXNPURNN-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.83
Rot. Bonds1

About 6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 23117352) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID23117352
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1cc(C)c2c(c1)-c1sc(C(=O)O)cc1CC2
InChIInChI=1S/C15H14O2S/c1-8-5-9(2)11-4-3-10-7-13(15(16)17)18-14(10)12(11)6-8/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyLOTIJNBXNPURNN-UHFFFAOYSA-N
XLogP3.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 23117352) is 6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is Cc1cc(C)c2c(c1)-c1sc(C(=O)O)cc1CC2.
What is the InChIKey of 6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is LOTIJNBXNPURNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-8-5-9(2)11-4-3-10-7-13(15(16)17)18-14(10)12(11)6-8/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 23117352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).