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

C8H8OS — CID 56975776

IUPAC3a,7a-dihydro-1-benzothiophen-3-one
SMILESO=C1CSC2C=CC=CC12
InChIInChI=1S/C8H8OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4,6,8H,5H2
InChIKeyDFZNQWDCXMHDAI-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.41
Rot. Bonds

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

3a,7a-dihydro-1-benzothiophen-3-one (PubChem CID 56975776) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 3a,7a-dihydro-1-benzothiophen-3-one.

Molecular Properties

Compound Name3a,7a-dihydro-1-benzothiophen-3-one
PubChem CID56975776
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name3a,7a-dihydro-1-benzothiophen-3-one
SMILESO=C1CSC2C=CC=CC12
InChIInChI=1S/C8H8OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4,6,8H,5H2
InChIKeyDFZNQWDCXMHDAI-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1-benzothiophen-3-one?
The IUPAC name of 3a,7a-dihydro-1-benzothiophen-3-one (CID 56975776) is 3a,7a-dihydro-1-benzothiophen-3-one.
What is the SMILES notation for 3a,7a-dihydro-1-benzothiophen-3-one?
The canonical SMILES for 3a,7a-dihydro-1-benzothiophen-3-one is O=C1CSC2C=CC=CC12.
What is the InChIKey of 3a,7a-dihydro-1-benzothiophen-3-one?
The InChIKey is DFZNQWDCXMHDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4,6,8H,5H2.
What are the key properties of 3a,7a-dihydro-1-benzothiophen-3-one?
3a,7a-dihydro-1-benzothiophen-3-one has a molecular weight of 152.22 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1-benzothiophen-3-one is sourced from PubChem (CID 56975776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).