3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione

C12H12O4S — CID 66726987

IUPAC3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione
SMILESO=C1COC(=O)C(CSCc2ccccc2)O1
InChIInChI=1S/C12H12O4S/c13-11-6-15-12(14)10(16-11)8-17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyUBWCSVHFFCEBOK-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.39
Rot. Bonds4

About 3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione

3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione (PubChem CID 66726987) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione
PubChem CID66726987
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione
SMILESO=C1COC(=O)C(CSCc2ccccc2)O1
InChIInChI=1S/C12H12O4S/c13-11-6-15-12(14)10(16-11)8-17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyUBWCSVHFFCEBOK-UHFFFAOYSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione?
The IUPAC name of 3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione (CID 66726987) is 3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione is O=C1COC(=O)C(CSCc2ccccc2)O1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione?
The InChIKey is UBWCSVHFFCEBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c13-11-6-15-12(14)10(16-11)8-17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione?
3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione has a molecular weight of 252.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione is sourced from PubChem (CID 66726987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).