1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone

C17H14O2S — CID 46915005

IUPAC1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone
SMILESCSc1oc2ccccc2c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C17H14O2S/c1-11(18)12-6-5-7-13(10-12)16-14-8-3-4-9-15(14)19-17(16)20-2/h3-10H,1-2H3
InChIKeyMMDUVQOXNUNUMO-UHFFFAOYSA-N
MW282.36 g/mol
LogP5.02
Rot. Bonds3

About 1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone

1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone (PubChem CID 46915005) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone
PubChem CID46915005
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone
SMILESCSc1oc2ccccc2c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C17H14O2S/c1-11(18)12-6-5-7-13(10-12)16-14-8-3-4-9-15(14)19-17(16)20-2/h3-10H,1-2H3
InChIKeyMMDUVQOXNUNUMO-UHFFFAOYSA-N
XLogP5.02
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone (CID 46915005) is 1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone is CSc1oc2ccccc2c1-c1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone?
The InChIKey is MMDUVQOXNUNUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S/c1-11(18)12-6-5-7-13(10-12)16-14-8-3-4-9-15(14)19-17(16)20-2/h3-10H,1-2H3.
What are the key properties of 1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone?
1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone has a molecular weight of 282.36 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylsulfanyl-1-benzofuran-3-yl)phenyl]ethanone is sourced from PubChem (CID 46915005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).