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

C9H8OS — CID 163944141

IUPAC7,7a-dihydro-1-benzothiophene-3-carbaldehyde
SMILESO=CC1=CSC2CC=CC=C12
InChIInChI=1S/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-3,5-6,9H,4H2
InChIKeyRTPQGRBWUXZWAC-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.07
Rot. Bonds1

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

7,7a-dihydro-1-benzothiophene-3-carbaldehyde (PubChem CID 163944141) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is 7,7a-dihydro-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name7,7a-dihydro-1-benzothiophene-3-carbaldehyde
PubChem CID163944141
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC Name7,7a-dihydro-1-benzothiophene-3-carbaldehyde
SMILESO=CC1=CSC2CC=CC=C12
InChIInChI=1S/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-3,5-6,9H,4H2
InChIKeyRTPQGRBWUXZWAC-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,7a-dihydro-1-benzothiophene-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7a-dihydro-1,2-benzothiazol-3-one
CID 89335895
4,4a-dihydrothioxanthen-9-one
CID 71107851
2-(6-hydroxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-ol
CID 123397571
6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 22726424
1,8,8a,9a-tetrahydroanthracene-9,10-dione
CID 25051791
2-fluorocyclohexa-2,4-diene-1-carbaldehyde
CID 143944641
6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene
CID 167108604
6-(ethylaminomethylidene)cyclohexa-1,3-diene-1-carbaldehyde
CID 173232146
9-methylimino-5,10a-dihydrothioxanthen-1-amine
CID 166806582
2-amino-3-methyl-3,4-dihydroazocine-8-carbaldehyde
CID 123830192
2-hydroxy-3a,4-dihydroisoindole-1,3-dione
CID 23442463
(3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one
CID 162914428

Frequently Asked Questions

What is the IUPAC name of 7,7a-dihydro-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 7,7a-dihydro-1-benzothiophene-3-carbaldehyde (CID 163944141) is 7,7a-dihydro-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 7,7a-dihydro-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 7,7a-dihydro-1-benzothiophene-3-carbaldehyde is O=CC1=CSC2CC=CC=C12.
What is the InChIKey of 7,7a-dihydro-1-benzothiophene-3-carbaldehyde?
The InChIKey is RTPQGRBWUXZWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-3,5-6,9H,4H2.
What are the key properties of 7,7a-dihydro-1-benzothiophene-3-carbaldehyde?
7,7a-dihydro-1-benzothiophene-3-carbaldehyde has a molecular weight of 164.23 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7a-dihydro-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 163944141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).