4,5,6,7-tetrahydro-1-benzothiophene

C8H10S — CID 22946

IUPAC4,5,6,7-tetrahydro-1-benzothiophene
SMILESc1cc2c(s1)CCCC2
InChIInChI=1S/C8H10S/c1-2-4-8-7(3-1)5-6-9-8/h5-6H,1-4H2
InChIKeyCBKDCOKSXCTDAA-UHFFFAOYSA-N
MW138.24 g/mol
LogP2.63
Rot. Bonds

About 4,5,6,7-tetrahydro-1-benzothiophene

4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 22946) has the molecular formula C8H10S and a molecular weight of 138.24 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID22946
Molecular FormulaC8H10S
Molecular Weight138.24 g/mol
Exact Mass138.05
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophene
SMILESc1cc2c(s1)CCCC2
InChIInChI=1S/C8H10S/c1-2-4-8-7(3-1)5-6-9-8/h5-6H,1-4H2
InChIKeyCBKDCOKSXCTDAA-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene (CID 22946) is 4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophene is c1cc2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is CBKDCOKSXCTDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c1-2-4-8-7(3-1)5-6-9-8/h5-6H,1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophene?
4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 138.24 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 22946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).