3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide

C13H11NOS — CID 91594329

IUPAC3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide
SMILESNC(=O)C1=CSC2c3ccccc3C=CC12
InChIInChI=1S/C13H11NOS/c14-13(15)11-7-16-12-9-4-2-1-3-8(9)5-6-10(11)12/h1-7,10,12H,(H2,14,15)
InChIKeyWLQMSUDYHNTPTB-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.49
Rot. Bonds1

About 3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide

3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide (PubChem CID 91594329) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide.

Molecular Properties

Compound Name3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide
PubChem CID91594329
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide
SMILESNC(=O)C1=CSC2c3ccccc3C=CC12
InChIInChI=1S/C13H11NOS/c14-13(15)11-7-16-12-9-4-2-1-3-8(9)5-6-10(11)12/h1-7,10,12H,(H2,14,15)
InChIKeyWLQMSUDYHNTPTB-UHFFFAOYSA-N
XLogP2.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde
CID 819886
1H-inden-1-yl carbamate
CID 57124867
4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655463
3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde
CID 4066235
1H-inden-1-amine
CID 14298803
1-cyclopropyl-1H-indene
CID 15439193
1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158788540
hydron;1H-inden-1-ol
CID 174812636
CID 175355442
CID 175355442
(1R,2S)-2-(4-hydroxyphenyl)-1,2-dihydronaphthalen-1-ol
CID 131848736
(1R,2R)-2-amino-1,2-dihydronaphthalen-1-ol;hydrochloride
CID 71310849
2-(1H-inden-1-yl)ethanol
CID 23288751

Frequently Asked Questions

What is the IUPAC name of 3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide?
The IUPAC name of 3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide (CID 91594329) is 3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide.
What is the SMILES notation for 3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide?
The canonical SMILES for 3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide is NC(=O)C1=CSC2c3ccccc3C=CC12.
What is the InChIKey of 3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide?
The InChIKey is WLQMSUDYHNTPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c14-13(15)11-7-16-12-9-4-2-1-3-8(9)5-6-10(11)12/h1-7,10,12H,(H2,14,15).
What are the key properties of 3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide?
3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide has a molecular weight of 229.30 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide is sourced from PubChem (CID 91594329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).