2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate

C18H18O4S — CID 78889042

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate
SMILESCC(SCc1ccccc1)C(=O)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18O4S/c1-13(23-12-14-5-3-2-4-6-14)18(19)22-15-7-8-16-17(11-15)21-10-9-20-16/h2-8,11,13H,9-10,12H2,1H3
InChIKeyJFYZUNGHSUHDOS-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.69
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate

2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate (PubChem CID 78889042) has the molecular formula C18H18O4S and a molecular weight of 330.40 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate
PubChem CID78889042
Molecular FormulaC18H18O4S
Molecular Weight330.40 g/mol
Exact Mass330.09
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate
SMILESCC(SCc1ccccc1)C(=O)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18O4S/c1-13(23-12-14-5-3-2-4-6-14)18(19)22-15-7-8-16-17(11-15)21-10-9-20-16/h2-8,11,13H,9-10,12H2,1H3
InChIKeyJFYZUNGHSUHDOS-UHFFFAOYSA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate
CID 18392507
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-phenoxyethylsulfanyl)propanamide
CID 32513261
1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 41044655
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806394
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
CID 93303357
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838
2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate
CID 86912466
1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
CID 8777258
2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate
CID 78829795
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate (CID 78889042) is 2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate is CC(SCc1ccccc1)C(=O)Oc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate?
The InChIKey is JFYZUNGHSUHDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-13(23-12-14-5-3-2-4-6-14)18(19)22-15-7-8-16-17(11-15)21-10-9-20-16/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate?
2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate has a molecular weight of 330.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate is sourced from PubChem (CID 78889042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).