3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one

C18H18O2S — CID 114974257

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccccc1C(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H18O2S/c1-21-18-5-3-2-4-15(18)16(19)8-6-13-7-9-17-14(12-13)10-11-20-17/h2-5,7,9,12H,6,8,10-11H2,1H3
InChIKeyLMOOZLXROUVRDB-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.16
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one (PubChem CID 114974257) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one
PubChem CID114974257
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccccc1C(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H18O2S/c1-21-18-5-3-2-4-15(18)16(19)8-6-13-7-9-17-14(12-13)10-11-20-17/h2-5,7,9,12H,6,8,10-11H2,1H3
InChIKeyLMOOZLXROUVRDB-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 65447195
1-(2-chloro-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 65446250
3-(2,3-dihydro-1-benzofuran-5-yl)-1-pyridin-2-ylpropan-1-one
CID 65446245
1-(2-methylsulfanylphenyl)-3-phenylpropan-1-one
CID 24725579
1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 107967603
3-(2,3-dihydro-1-benzofuran-5-yl)-N,N-diphenylpropanamide
CID 154932181
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 116602879
1-(cyclopenten-1-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 103447993
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-iodophenyl)propan-1-one
CID 114974271
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxypentan-3-one
CID 79617126

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one (CID 114974257) is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one is CSc1ccccc1C(=O)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one?
The InChIKey is LMOOZLXROUVRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-21-18-5-3-2-4-15(18)16(19)8-6-13-7-9-17-14(12-13)10-11-20-17/h2-5,7,9,12H,6,8,10-11H2,1H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one?
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one has a molecular weight of 298.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 114974257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).