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

C15H15NOS — CID 127027024

IUPAC5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide
SMILESCC1(C)Cc2cc(C(N)=O)sc2-c2ccccc21
InChIInChI=1S/C15H15NOS/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,(H2,16,17)
InChIKeyXFKCJCGZYAGWRB-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.35
Rot. Bonds1

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

5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide (PubChem CID 127027024) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide
PubChem CID127027024
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide
SMILESCC1(C)Cc2cc(C(N)=O)sc2-c2ccccc21
InChIInChI=1S/C15H15NOS/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,(H2,16,17)
InChIKeyXFKCJCGZYAGWRB-UHFFFAOYSA-N
XLogP3.35
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.35
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-carboxamide?
The IUPAC name of 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide (CID 127027024) is 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide is CC1(C)Cc2cc(C(N)=O)sc2-c2ccccc21.
What is the InChIKey of 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide?
The InChIKey is XFKCJCGZYAGWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/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,(H2,16,17).
What are the key properties of 5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide?
5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxamide has a molecular weight of 257.36 g/mol, XLogP of 3.35, 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-carboxamide is sourced from PubChem (CID 127027024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).