1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate

C17H16O4S — CID 55315697

IUPAC1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate
SMILESO=C(CCSc1ccccc1)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16O4S/c18-17(8-9-22-14-4-2-1-3-5-14)19-11-13-6-7-15-16(10-13)21-12-20-15/h1-7,10H,8-9,11-12H2
InChIKeyMHZDUJGFINFZEO-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.64
Rot. Bonds6

About 1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate

1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate (PubChem CID 55315697) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate
PubChem CID55315697
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate
SMILESO=C(CCSc1ccccc1)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16O4S/c18-17(8-9-22-14-4-2-1-3-5-14)19-11-13-6-7-15-16(10-13)21-12-20-15/h1-7,10H,8-9,11-12H2
InChIKeyMHZDUJGFINFZEO-UHFFFAOYSA-N
XLogP3.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843576
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate
CID 78762992
10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
CID 91715105
1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
CID 55313867
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
(3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate
CID 8853648
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate
CID 102126332
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate (CID 55315697) is 1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate is O=C(CCSc1ccccc1)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate?
The InChIKey is MHZDUJGFINFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c18-17(8-9-22-14-4-2-1-3-5-14)19-11-13-6-7-15-16(10-13)21-12-20-15/h1-7,10H,8-9,11-12H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate?
1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate has a molecular weight of 316.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate is sourced from PubChem (CID 55315697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).