3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one

C18H18OS — CID 104844996

IUPAC3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one
SMILESCC(CC1CSc2ccccc21)C(=O)c1ccccc1
InChIInChI=1S/C18H18OS/c1-13(18(19)14-7-3-2-4-8-14)11-15-12-20-17-10-6-5-9-16(15)17/h2-10,13,15H,11-12H2,1H3
InChIKeyUKJMGHDLFRZCGE-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.78
Rot. Bonds4

About 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one

3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one (PubChem CID 104844996) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one
PubChem CID104844996
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one
SMILESCC(CC1CSc2ccccc21)C(=O)c1ccccc1
InChIInChI=1S/C18H18OS/c1-13(18(19)14-7-3-2-4-8-14)11-15-12-20-17-10-6-5-9-16(15)17/h2-10,13,15H,11-12H2,1H3
InChIKeyUKJMGHDLFRZCGE-UHFFFAOYSA-N
XLogP4.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one (CID 104844996) is 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one is CC(CC1CSc2ccccc21)C(=O)c1ccccc1.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one?
The InChIKey is UKJMGHDLFRZCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-13(18(19)14-7-3-2-4-8-14)11-15-12-20-17-10-6-5-9-16(15)17/h2-10,13,15H,11-12H2,1H3.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one?
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one has a molecular weight of 282.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 104844996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).