1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone

C17H16O2S — CID 79229444

IUPAC1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SCC2COc3ccccc32)c1
InChIInChI=1S/C17H16O2S/c1-12(18)13-5-4-6-15(9-13)20-11-14-10-19-17-8-3-2-7-16(14)17/h2-9,14H,10-11H2,1H3
InChIKeyUBMNSBXQALVOPU-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.16
Rot. Bonds4

About 1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone

1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone (PubChem CID 79229444) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone
PubChem CID79229444
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SCC2COc3ccccc32)c1
InChIInChI=1S/C17H16O2S/c1-12(18)13-5-4-6-15(9-13)20-11-14-10-19-17-8-3-2-7-16(14)17/h2-9,14H,10-11H2,1H3
InChIKeyUBMNSBXQALVOPU-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone
CID 66397216
4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid
CID 79554136
1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone
CID 64661703
1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone
CID 103140399
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid
CID 66416936
1-[2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-4-fluorophenyl]ethanone
CID 79218922
4-acetyl-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)benzenesulfonamide
CID 110751853
2-(2,3-dihydro-1-benzofuran-3-yl)ethyl acetate
CID 15732877
N-[2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]-N-ethylformamide
CID 15881007
methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate
CID 79226651
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone (CID 79229444) is 1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone is CC(=O)c1cccc(SCC2COc3ccccc32)c1.
What is the InChIKey of 1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone?
The InChIKey is UBMNSBXQALVOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c1-12(18)13-5-4-6-15(9-13)20-11-14-10-19-17-8-3-2-7-16(14)17/h2-9,14H,10-11H2,1H3.
What are the key properties of 1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone?
1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone has a molecular weight of 284.38 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 79229444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).