4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

C14H21NO3S — CID 2741302

IUPAC4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC12CCC(C(=O)N3CCSCC3)(OC1=O)C2(C)C
InChIInChI=1S/C14H21NO3S/c1-12(2)13(3)4-5-14(12,18-11(13)17)10(16)15-6-8-19-9-7-15/h4-9H2,1-3H3
InChIKeyZUKPXFDBCGFMEH-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.68
Rot. Bonds1

About 4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 2741302) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID2741302
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC12CCC(C(=O)N3CCSCC3)(OC1=O)C2(C)C
InChIInChI=1S/C14H21NO3S/c1-12(2)13(3)4-5-14(12,18-11(13)17)10(16)15-6-8-19-9-7-15/h4-9H2,1-3H3
InChIKeyZUKPXFDBCGFMEH-UHFFFAOYSA-N
XLogP1.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (CID 2741302) is 4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is CC12CCC(C(=O)N3CCSCC3)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZUKPXFDBCGFMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-12(2)13(3)4-5-14(12,18-11(13)17)10(16)15-6-8-19-9-7-15/h4-9H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 283.39 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 2741302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).