5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole

C16H14O5S — CID 10687024

IUPAC5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole
SMILESO=S(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14O5S/c17-22(7-11-1-3-13-15(5-11)20-9-18-13)8-12-2-4-14-16(6-12)21-10-19-14/h1-6H,7-10H2
InChIKeyVUWXEBWKAWKHEG-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.59
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole

5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole (PubChem CID 10687024) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole
PubChem CID10687024
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole
SMILESO=S(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14O5S/c17-22(7-11-1-3-13-15(5-11)20-9-18-13)8-12-2-4-14-16(6-12)21-10-19-14/h1-6H,7-10H2
InChIKeyVUWXEBWKAWKHEG-UHFFFAOYSA-N
XLogP2.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole (CID 10687024) is 5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole is O=S(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole?
The InChIKey is VUWXEBWKAWKHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c17-22(7-11-1-3-13-15(5-11)20-9-18-13)8-12-2-4-14-16(6-12)21-10-19-14/h1-6H,7-10H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole?
5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole has a molecular weight of 318.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylsulfinylmethyl)-1,3-benzodioxole is sourced from PubChem (CID 10687024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).