1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

C15H16O3S — CID 106495123

IUPAC1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCO1)c1cc2ccccc2o1
InChIInChI=1S/C15H16O3S/c16-13(10-19-9-12-5-3-7-17-12)15-8-11-4-1-2-6-14(11)18-15/h1-2,4,6,8,12H,3,5,7,9-10H2
InChIKeyATJGRNONZGKCQJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.53
Rot. Bonds5

About 1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (PubChem CID 106495123) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
PubChem CID106495123
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCO1)c1cc2ccccc2o1
InChIInChI=1S/C15H16O3S/c16-13(10-19-9-12-5-3-7-17-12)15-8-11-4-1-2-6-14(11)18-15/h1-2,4,6,8,12H,3,5,7,9-10H2
InChIKeyATJGRNONZGKCQJ-UHFFFAOYSA-N
XLogP3.53
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495104
1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053
N-(cyclobutylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 95225190
1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495101
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051
1-(1-benzofuran-2-yl)-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 60623861
N-[[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]methyl]-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 94221459
1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495124
1-(1-benzofuran-2-yl)-2-(oxolan-2-yl)ethanamine
CID 63090070
1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62974685
1-(1-benzofuran-2-yl)-2-cyclobutyloxyethanone
CID 62141411
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 106494309

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (CID 106495123) is 1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is O=C(CSCC1CCCO1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The InChIKey is ATJGRNONZGKCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c16-13(10-19-9-12-5-3-7-17-12)15-8-11-4-1-2-6-14(11)18-15/h1-2,4,6,8,12H,3,5,7,9-10H2.
What are the key properties of 1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone has a molecular weight of 276.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 106495123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).