1,3,3a,4-tetrahydro-2-benzothiophene

C8H10S — CID 23345412

IUPAC1,3,3a,4-tetrahydro-2-benzothiophene
SMILESC1=CCC2CSCC2=C1
InChIInChI=1S/C8H10S/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8H,4-6H2
InChIKeyGCOSGPPWAASOKG-UHFFFAOYSA-N
MW138.24 g/mol
LogP2.24
Rot. Bonds

About 1,3,3a,4-tetrahydro-2-benzothiophene

1,3,3a,4-tetrahydro-2-benzothiophene (PubChem CID 23345412) has the molecular formula C8H10S and a molecular weight of 138.24 g/mol. Its IUPAC name is 1,3,3a,4-tetrahydro-2-benzothiophene.

Molecular Properties

Compound Name1,3,3a,4-tetrahydro-2-benzothiophene
PubChem CID23345412
Molecular FormulaC8H10S
Molecular Weight138.24 g/mol
Exact Mass138.05
IUPAC Name1,3,3a,4-tetrahydro-2-benzothiophene
SMILESC1=CCC2CSCC2=C1
InChIInChI=1S/C8H10S/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8H,4-6H2
InChIKeyGCOSGPPWAASOKG-UHFFFAOYSA-N
XLogP2.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3,3a,4-tetrahydro-2-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 1,3,3a,4-tetrahydro-2-benzothiophene?
The IUPAC name of 1,3,3a,4-tetrahydro-2-benzothiophene (CID 23345412) is 1,3,3a,4-tetrahydro-2-benzothiophene.
What is the SMILES notation for 1,3,3a,4-tetrahydro-2-benzothiophene?
The canonical SMILES for 1,3,3a,4-tetrahydro-2-benzothiophene is C1=CCC2CSCC2=C1.
What is the InChIKey of 1,3,3a,4-tetrahydro-2-benzothiophene?
The InChIKey is GCOSGPPWAASOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8H,4-6H2.
What are the key properties of 1,3,3a,4-tetrahydro-2-benzothiophene?
1,3,3a,4-tetrahydro-2-benzothiophene has a molecular weight of 138.24 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4-tetrahydro-2-benzothiophene is sourced from PubChem (CID 23345412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).