6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one

C10H17NO4S — CID 117159020

IUPAC6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one
SMILESCC1(C2CCS(=O)(=O)CC2)CNC(=O)CO1
InChIInChI=1S/C10H17NO4S/c1-10(7-11-9(12)6-15-10)8-2-4-16(13,14)5-3-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeyOKCDYMXAGNVOAS-UHFFFAOYSA-N
MW247.32 g/mol
LogP-0.28
Rot. Bonds1

About 6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one

6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one (PubChem CID 117159020) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one.

Molecular Properties

Compound Name6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one
PubChem CID117159020
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one
SMILESCC1(C2CCS(=O)(=O)CC2)CNC(=O)CO1
InChIInChI=1S/C10H17NO4S/c1-10(7-11-9(12)6-15-10)8-2-4-16(13,14)5-3-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeyOKCDYMXAGNVOAS-UHFFFAOYSA-N
XLogP-0.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one?
The IUPAC name of 6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one (CID 117159020) is 6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one.
What is the SMILES notation for 6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one?
The canonical SMILES for 6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one is CC1(C2CCS(=O)(=O)CC2)CNC(=O)CO1.
What is the InChIKey of 6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one?
The InChIKey is OKCDYMXAGNVOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-10(7-11-9(12)6-15-10)8-2-4-16(13,14)5-3-8/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one?
6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one has a molecular weight of 247.32 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxothian-4-yl)-6-methylmorpholin-3-one is sourced from PubChem (CID 117159020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).