1-benzothiophen-3-one

C8H6OS — CID 10986413

IUPAC1-benzothiophen-3-one
SMILESO=C1CSc2ccccc21
InChIInChI=1S/C8H6OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyADHAJDDBRUOZHJ-UHFFFAOYSA-N
MW150.20 g/mol
LogP1.98
Rot. Bonds

About 1-benzothiophen-3-one

1-benzothiophen-3-one (PubChem CID 10986413) has the molecular formula C8H6OS and a molecular weight of 150.20 g/mol. Its IUPAC name is 1-benzothiophen-3-one.

Molecular Properties

Compound Name1-benzothiophen-3-one
PubChem CID10986413
Molecular FormulaC8H6OS
Molecular Weight150.20 g/mol
Exact Mass150.01
IUPAC Name1-benzothiophen-3-one
SMILESO=C1CSc2ccccc21
InChIInChI=1S/C8H6OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyADHAJDDBRUOZHJ-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 ≤ 500150.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-one?
The IUPAC name of 1-benzothiophen-3-one (CID 10986413) is 1-benzothiophen-3-one.
What is the SMILES notation for 1-benzothiophen-3-one?
The canonical SMILES for 1-benzothiophen-3-one is O=C1CSc2ccccc21.
What is the InChIKey of 1-benzothiophen-3-one?
The InChIKey is ADHAJDDBRUOZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2.
What are the key properties of 1-benzothiophen-3-one?
1-benzothiophen-3-one has a molecular weight of 150.20 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 1-benzothiophen-3-one is sourced from PubChem (CID 10986413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).