(3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde

C13H10OS — CID 819886

IUPAC(3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde
SMILESO=CC1=CS[C@H]2c3ccccc3C=C[C@H]12
InChIInChI=1S/C13H10OS/c14-7-10-8-15-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,12-13H/t12-,13+/m1/s1
InChIKeyTWECZXHHGHCOOH-OLZOCXBDSA-N
MW214.29 g/mol
LogP3.20
Rot. Bonds1

About (3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde

(3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde (PubChem CID 819886) has the molecular formula C13H10OS and a molecular weight of 214.29 g/mol. Its IUPAC name is (3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde.

Molecular Properties

Compound Name(3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde
PubChem CID819886
Molecular FormulaC13H10OS
Molecular Weight214.29 g/mol
Exact Mass214.05
IUPAC Name(3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde
SMILESO=CC1=CS[C@H]2c3ccccc3C=C[C@H]12
InChIInChI=1S/C13H10OS/c14-7-10-8-15-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,12-13H/t12-,13+/m1/s1
InChIKeyTWECZXHHGHCOOH-OLZOCXBDSA-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

3a,9b-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 91594329
3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde
CID 4066235
4-[5-(3a,9b-dihydrobenzo[g][1]benzothiol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655463
1-cyclopropyl-1H-indene
CID 15439193
1H-inden-1-yl formate
CID 54514146
(1S,2R)-2-methyl-1,2-dihydronaphthalene-1-carbaldehyde
CID 10749718
CID 175355442
CID 175355442
1H-isothiochromen-1-yl formate
CID 174313609
1-(2-fluoropropan-2-yl)-1H-indene
CID 139709792
2-(1H-inden-1-yl)ethanol
CID 23288751
1H-indene-1-sulfinic acid
CID 57090010
4-(1H-inden-1-yl)trioxane
CID 154398872

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde?
The IUPAC name of (3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde (CID 819886) is (3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde.
What is the SMILES notation for (3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde?
The canonical SMILES for (3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde is O=CC1=CS[C@H]2c3ccccc3C=C[C@H]12.
What is the InChIKey of (3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde?
The InChIKey is TWECZXHHGHCOOH-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H10OS/c14-7-10-8-15-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,12-13H/t12-,13+/m1/s1.
What are the key properties of (3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde?
(3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-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 (3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde is sourced from PubChem (CID 819886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).