3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde

C13H10OS — CID 4066235

IUPAC3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde
SMILESO=CC1=CC2C=Cc3ccccc3C2S1
InChIInChI=1S/C13H10OS/c14-8-11-7-10-6-5-9-3-1-2-4-12(9)13(10)15-11/h1-8,10,13H
InChIKeyJYFBWDRXXNFRDH-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.20
Rot. Bonds1

About 3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde

3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde (PubChem CID 4066235) has the molecular formula C13H10OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde.

Molecular Properties

Compound Name3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde
PubChem CID4066235
Molecular FormulaC13H10OS
Molecular Weight214.29 g/mol
Exact Mass214.05
IUPAC Name3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde
SMILESO=CC1=CC2C=Cc3ccccc3C2S1
InChIInChI=1S/C13H10OS/c14-8-11-7-10-6-5-9-3-1-2-4-12(9)13(10)15-11/h1-8,10,13H
InChIKeyJYFBWDRXXNFRDH-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde
CID 819886
4a,10a-dihydrophenanthren-3-amine
CID 155032357
1-cyclopropyl-1H-indene
CID 15439193
1H-inden-1-yl formate
CID 54514146
CID 10809432
CID 10809432
CID 119077465
CID 119077465
(1S,2R)-2-methyl-1,2-dihydronaphthalene-1-carbaldehyde
CID 10749718
CID 175355442
CID 175355442
3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 91594329
2-(1H-inden-1-yl)ethanol
CID 23288751
1H-inden-1-ylmethanol;zirconium(3+);trichloride
CID 160514692
1H-indene-1-sulfinic acid
CID 57090010

Frequently Asked Questions

What is the IUPAC name of 3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde?
The IUPAC name of 3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde (CID 4066235) is 3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde.
What is the SMILES notation for 3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde?
The canonical SMILES for 3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde is O=CC1=CC2C=Cc3ccccc3C2S1.
What is the InChIKey of 3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde?
The InChIKey is JYFBWDRXXNFRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS/c14-8-11-7-10-6-5-9-3-1-2-4-12(9)13(10)15-11/h1-8,10,13H.
What are the key properties of 3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde?
3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde has a molecular weight of 214.29 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde is sourced from PubChem (CID 4066235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).