5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one

C8H10OS — CID 21343497

IUPAC5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one
SMILESO=C1CCCC2SC=CC12
InChIInChI=1S/C8H10OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-6,8H,1-3H2
InChIKeyCTDFXSBAVXRSIY-UHFFFAOYSA-N
MW154.23 g/mol
LogP1.98
Rot. Bonds

About 5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one

5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one (PubChem CID 21343497) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one.

Molecular Properties

Compound Name5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one
PubChem CID21343497
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one
SMILESO=C1CCCC2SC=CC12
InChIInChI=1S/C8H10OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-6,8H,1-3H2
InChIKeyCTDFXSBAVXRSIY-UHFFFAOYSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one?
The IUPAC name of 5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one (CID 21343497) is 5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one.
What is the SMILES notation for 5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one?
The canonical SMILES for 5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one is O=C1CCCC2SC=CC12.
What is the InChIKey of 5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one?
The InChIKey is CTDFXSBAVXRSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-6,8H,1-3H2.
What are the key properties of 5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one?
5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one has a molecular weight of 154.23 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one is sourced from PubChem (CID 21343497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).