3-benzyl-3H-2-benzothiophen-1-one

C15H12OS — CID 56970906

IUPAC3-benzyl-3H-2-benzothiophen-1-one
SMILESO=C1SC(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C15H12OS/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyZAKRJPYEWRNDJA-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.86
Rot. Bonds2

About 3-benzyl-3H-2-benzothiophen-1-one

3-benzyl-3H-2-benzothiophen-1-one (PubChem CID 56970906) has the molecular formula C15H12OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-benzyl-3H-2-benzothiophen-1-one.

Molecular Properties

Compound Name3-benzyl-3H-2-benzothiophen-1-one
PubChem CID56970906
Molecular FormulaC15H12OS
Molecular Weight240.33 g/mol
Exact Mass240.06
IUPAC Name3-benzyl-3H-2-benzothiophen-1-one
SMILESO=C1SC(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C15H12OS/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyZAKRJPYEWRNDJA-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.86
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 3-benzyl-3H-2-benzothiophen-1-one?
The IUPAC name of 3-benzyl-3H-2-benzothiophen-1-one (CID 56970906) is 3-benzyl-3H-2-benzothiophen-1-one.
What is the SMILES notation for 3-benzyl-3H-2-benzothiophen-1-one?
The canonical SMILES for 3-benzyl-3H-2-benzothiophen-1-one is O=C1SC(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-benzyl-3H-2-benzothiophen-1-one?
The InChIKey is ZAKRJPYEWRNDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2.
What are the key properties of 3-benzyl-3H-2-benzothiophen-1-one?
3-benzyl-3H-2-benzothiophen-1-one has a molecular weight of 240.33 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3H-2-benzothiophen-1-one is sourced from PubChem (CID 56970906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).