3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one

C16H16O4S2 — CID 2998390

IUPAC3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one
SMILESO=C(CC(SCCO)c1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C16H16O4S2/c17-5-7-22-16(9-12(18)15-2-1-6-21-15)11-3-4-13-14(8-11)20-10-19-13/h1-4,6,8,16-17H,5,7,9-10H2
InChIKeyILZOKRYZRVJBOM-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.52
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one

3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one (PubChem CID 2998390) has the molecular formula C16H16O4S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one
PubChem CID2998390
Molecular FormulaC16H16O4S2
Molecular Weight336.43 g/mol
Exact Mass336.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one
SMILESO=C(CC(SCCO)c1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C16H16O4S2/c17-5-7-22-16(9-12(18)15-2-1-6-21-15)11-3-4-13-14(8-11)20-10-19-13/h1-4,6,8,16-17H,5,7,9-10H2
InChIKeyILZOKRYZRVJBOM-UHFFFAOYSA-N
XLogP3.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one (CID 2998390) is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one is O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one?
The InChIKey is ILZOKRYZRVJBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S2/c17-5-7-22-16(9-12(18)15-2-1-6-21-15)11-3-4-13-14(8-11)20-10-19-13/h1-4,6,8,16-17H,5,7,9-10H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one?
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one has a molecular weight of 336.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 2998390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).