5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid

C15H14O2S — CID 29016559

IUPAC5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)sc2-c2ccccc21
InChIInChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyPTOBLWZWMMBLGH-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.95
Rot. Bonds1

About 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid

5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 29016559) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid
PubChem CID29016559
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)sc2-c2ccccc21
InChIInChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyPTOBLWZWMMBLGH-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid (CID 29016559) is 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid is CC1(C)Cc2cc(C(=O)O)sc2-c2ccccc21.
What is the InChIKey of 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is PTOBLWZWMMBLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid?
5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 29016559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).