3a,7a-dihydro-1-benzothiophene

C8H8S — CID 18380278

IUPAC3a,7a-dihydro-1-benzothiophene
SMILESC1=CC2C=CSC2C=C1
InChIInChI=1S/C8H8S/c1-2-4-8-7(3-1)5-6-9-8/h1-8H
InChIKeyHTNZGTLVGKGPRW-UHFFFAOYSA-N
MW136.22 g/mol
LogP2.36
Rot. Bonds

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

3a,7a-dihydro-1-benzothiophene (PubChem CID 18380278) has the molecular formula C8H8S and a molecular weight of 136.22 g/mol. Its IUPAC name is 3a,7a-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3a,7a-dihydro-1-benzothiophene
PubChem CID18380278
Molecular FormulaC8H8S
Molecular Weight136.22 g/mol
Exact Mass136.03
IUPAC Name3a,7a-dihydro-1-benzothiophene
SMILESC1=CC2C=CSC2C=C1
InChIInChI=1S/C8H8S/c1-2-4-8-7(3-1)5-6-9-8/h1-8H
InChIKeyHTNZGTLVGKGPRW-UHFFFAOYSA-N
XLogP2.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1-benzothiophene?
The IUPAC name of 3a,7a-dihydro-1-benzothiophene (CID 18380278) is 3a,7a-dihydro-1-benzothiophene.
What is the SMILES notation for 3a,7a-dihydro-1-benzothiophene?
The canonical SMILES for 3a,7a-dihydro-1-benzothiophene is C1=CC2C=CSC2C=C1.
What is the InChIKey of 3a,7a-dihydro-1-benzothiophene?
The InChIKey is HTNZGTLVGKGPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S/c1-2-4-8-7(3-1)5-6-9-8/h1-8H.
What are the key properties of 3a,7a-dihydro-1-benzothiophene?
3a,7a-dihydro-1-benzothiophene has a molecular weight of 136.22 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1-benzothiophene is sourced from PubChem (CID 18380278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).