3a,4-dihydro-1-benzothiophene

C8H8S — CID 18753675

IUPAC3a,4-dihydro-1-benzothiophene
SMILESC1=CCC2C=CSC2=C1
InChIInChI=1S/C8H8S/c1-2-4-8-7(3-1)5-6-9-8/h1-2,4-7H,3H2
InChIKeyOJFOWKURWFEBPC-UHFFFAOYSA-N
MW136.22 g/mol
LogP2.71
Rot. Bonds

About 3a,4-dihydro-1-benzothiophene

3a,4-dihydro-1-benzothiophene (PubChem CID 18753675) has the molecular formula C8H8S and a molecular weight of 136.22 g/mol. Its IUPAC name is 3a,4-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3a,4-dihydro-1-benzothiophene
PubChem CID18753675
Molecular FormulaC8H8S
Molecular Weight136.22 g/mol
Exact Mass136.03
IUPAC Name3a,4-dihydro-1-benzothiophene
SMILESC1=CCC2C=CSC2=C1
InChIInChI=1S/C8H8S/c1-2-4-8-7(3-1)5-6-9-8/h1-2,4-7H,3H2
InChIKeyOJFOWKURWFEBPC-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3a,4-dihydro-1-benzothiophene?
The IUPAC name of 3a,4-dihydro-1-benzothiophene (CID 18753675) is 3a,4-dihydro-1-benzothiophene.
What is the SMILES notation for 3a,4-dihydro-1-benzothiophene?
The canonical SMILES for 3a,4-dihydro-1-benzothiophene is C1=CCC2C=CSC2=C1.
What is the InChIKey of 3a,4-dihydro-1-benzothiophene?
The InChIKey is OJFOWKURWFEBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S/c1-2-4-8-7(3-1)5-6-9-8/h1-2,4-7H,3H2.
What are the key properties of 3a,4-dihydro-1-benzothiophene?
3a,4-dihydro-1-benzothiophene has a molecular weight of 136.22 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4-dihydro-1-benzothiophene is sourced from PubChem (CID 18753675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).