[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

C19H18O5S — CID 7806394

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18O5S/c1-13(25-15-5-3-2-4-6-15)19(21)24-12-16(20)14-7-8-17-18(11-14)23-10-9-22-17/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1
InChIKeyFOYRLNDQDUITBF-ZDUSSCGKSA-N
MW358.42 g/mol
LogP3.36
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806394) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID7806394
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18O5S/c1-13(25-15-5-3-2-4-6-15)19(21)24-12-16(20)14-7-8-17-18(11-14)23-10-9-22-17/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1
InChIKeyFOYRLNDQDUITBF-ZDUSSCGKSA-N
XLogP3.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806396
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658445
(2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide
CID 6967321
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 9458738
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753923
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841021
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (CID 7806394) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is FOYRLNDQDUITBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18O5S/c1-13(25-15-5-3-2-4-6-15)19(21)24-12-16(20)14-7-8-17-18(11-14)23-10-9-22-17/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 358.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).