3H-2-benzothiophen-1-one

C8H6OS — CID 818016

IUPAC3H-2-benzothiophen-1-one
SMILESO=C1SCc2ccccc21
InChIInChI=1S/C8H6OS/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
InChIKeyNSSBUSDEHNCUIY-UHFFFAOYSA-N
MW150.20 g/mol
LogP2.07
Rot. Bonds

About 3H-2-benzothiophen-1-one

3H-2-benzothiophen-1-one (PubChem CID 818016) has the molecular formula C8H6OS and a molecular weight of 150.20 g/mol. Its IUPAC name is 3H-2-benzothiophen-1-one.

Molecular Properties

Compound Name3H-2-benzothiophen-1-one
PubChem CID818016
Molecular FormulaC8H6OS
Molecular Weight150.20 g/mol
Exact Mass150.01
IUPAC Name3H-2-benzothiophen-1-one
SMILESO=C1SCc2ccccc21
InChIInChI=1S/C8H6OS/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
InChIKeyNSSBUSDEHNCUIY-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-2-benzothiophen-1-one?
The IUPAC name of 3H-2-benzothiophen-1-one (CID 818016) is 3H-2-benzothiophen-1-one.
What is the SMILES notation for 3H-2-benzothiophen-1-one?
The canonical SMILES for 3H-2-benzothiophen-1-one is O=C1SCc2ccccc21.
What is the InChIKey of 3H-2-benzothiophen-1-one?
The InChIKey is NSSBUSDEHNCUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6OS/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2.
What are the key properties of 3H-2-benzothiophen-1-one?
3H-2-benzothiophen-1-one has a molecular weight of 150.20 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-2-benzothiophen-1-one is sourced from PubChem (CID 818016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).