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

C8H10OS — CID 66703941

IUPAC4,5,6,7-tetrahydro-1-benzothiophene 1-oxide
SMILESO=S1C=CC2=C1CCCC2
InChIInChI=1S/C8H10OS/c9-10-6-5-7-3-1-2-4-8(7)10/h5-6H,1-4H2
InChIKeyKXFASAONXCQCED-UHFFFAOYSA-N
MW154.23 g/mol
LogP2.09
Rot. Bonds

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

4,5,6,7-tetrahydro-1-benzothiophene 1-oxide (PubChem CID 66703941) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophene 1-oxide.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophene 1-oxide
PubChem CID66703941
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophene 1-oxide
SMILESO=S1C=CC2=C1CCCC2
InChIInChI=1S/C8H10OS/c9-10-6-5-7-3-1-2-4-8(7)10/h5-6H,1-4H2
InChIKeyKXFASAONXCQCED-UHFFFAOYSA-N
XLogP2.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 52.09
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 1-oxide?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene 1-oxide (CID 66703941) is 4,5,6,7-tetrahydro-1-benzothiophene 1-oxide.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophene 1-oxide?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophene 1-oxide is O=S1C=CC2=C1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophene 1-oxide?
The InChIKey is KXFASAONXCQCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c9-10-6-5-7-3-1-2-4-8(7)10/h5-6H,1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophene 1-oxide?
4,5,6,7-tetrahydro-1-benzothiophene 1-oxide has a molecular weight of 154.23 g/mol, XLogP of 2.09, 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 1-oxide is sourced from PubChem (CID 66703941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).