3a,7a-dihydro-1-benzothiophene-6-carbaldehyde

C9H8OS — CID 112711982

IUPAC3a,7a-dihydro-1-benzothiophene-6-carbaldehyde
SMILESO=CC1=CC2SC=CC2C=C1
InChIInChI=1S/C9H8OS/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-6,8-9H
InChIKeySYWNHLJFYKYJBU-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.93
Rot. Bonds1

About 3a,7a-dihydro-1-benzothiophene-6-carbaldehyde

3a,7a-dihydro-1-benzothiophene-6-carbaldehyde (PubChem CID 112711982) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is 3a,7a-dihydro-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name3a,7a-dihydro-1-benzothiophene-6-carbaldehyde
PubChem CID112711982
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC Name3a,7a-dihydro-1-benzothiophene-6-carbaldehyde
SMILESO=CC1=CC2SC=CC2C=C1
InChIInChI=1S/C9H8OS/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-6,8-9H
InChIKeySYWNHLJFYKYJBU-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.93
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,7a-dihydro-1-benzothiophene-5,6-dicarbaldehyde
CID 89324661
4a,8a-dihydronaphthalene-2-carbaldehyde
CID 45083972
1-methyl-3a,7a-dihydroindole-6-carbaldehyde
CID 112711914
3a,7a-dihydro-1-benzofuran-5-carbaldehyde
CID 91063769
(7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde
CID 90048315
8-methylbicyclo[4.1.1]octa-2,4-diene-3,7-dicarbaldehyde
CID 89343336
3-aminocyclohepta-1,4,6-triene-1-carbaldehyde
CID 142495004
1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol
CID 112712954
1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone
CID 112712759
(4R)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 89362390
4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde
CID 88663768
ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde
CID 164602671

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 3a,7a-dihydro-1-benzothiophene-6-carbaldehyde (CID 112711982) is 3a,7a-dihydro-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 3a,7a-dihydro-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 3a,7a-dihydro-1-benzothiophene-6-carbaldehyde is O=CC1=CC2SC=CC2C=C1.
What is the InChIKey of 3a,7a-dihydro-1-benzothiophene-6-carbaldehyde?
The InChIKey is SYWNHLJFYKYJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-6,8-9H.
What are the key properties of 3a,7a-dihydro-1-benzothiophene-6-carbaldehyde?
3a,7a-dihydro-1-benzothiophene-6-carbaldehyde has a molecular weight of 164.23 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 112711982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).