7,7a-dihydro-3aH-1-benzothiophen-4-one

C8H8OS — CID 22473999

IUPAC7,7a-dihydro-3aH-1-benzothiophen-4-one
SMILESO=C1C=CCC2SC=CC12
InChIInChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-2,4-6,8H,3H2
InChIKeyDNWFMXCHHBWYGJ-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.76
Rot. Bonds

About 7,7a-dihydro-3aH-1-benzothiophen-4-one

7,7a-dihydro-3aH-1-benzothiophen-4-one (PubChem CID 22473999) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 7,7a-dihydro-3aH-1-benzothiophen-4-one.

Molecular Properties

Compound Name7,7a-dihydro-3aH-1-benzothiophen-4-one
PubChem CID22473999
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name7,7a-dihydro-3aH-1-benzothiophen-4-one
SMILESO=C1C=CCC2SC=CC12
InChIInChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-2,4-6,8H,3H2
InChIKeyDNWFMXCHHBWYGJ-UHFFFAOYSA-N
XLogP1.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7a-dihydro-3aH-1-benzothiophen-4-one?
The IUPAC name of 7,7a-dihydro-3aH-1-benzothiophen-4-one (CID 22473999) is 7,7a-dihydro-3aH-1-benzothiophen-4-one.
What is the SMILES notation for 7,7a-dihydro-3aH-1-benzothiophen-4-one?
The canonical SMILES for 7,7a-dihydro-3aH-1-benzothiophen-4-one is O=C1C=CCC2SC=CC12.
What is the InChIKey of 7,7a-dihydro-3aH-1-benzothiophen-4-one?
The InChIKey is DNWFMXCHHBWYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-2,4-6,8H,3H2.
What are the key properties of 7,7a-dihydro-3aH-1-benzothiophen-4-one?
7,7a-dihydro-3aH-1-benzothiophen-4-one has a molecular weight of 152.22 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7a-dihydro-3aH-1-benzothiophen-4-one is sourced from PubChem (CID 22473999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).