prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate

C15H19NO7S — CID 15117279

IUPACprop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate
SMILESC=CCOC(=O)N1CCSCC1C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H19NO7S/c1-4-6-21-14(20)16-5-7-24-8-9(16)11(17)10-12(18)22-15(2,3)23-13(10)19/h4,9-10H,1,5-8H2,2-3H3
InChIKeyLXVLBMDGPWQLEC-UHFFFAOYSA-N
MW357.38 g/mol
LogP0.75
Rot. Bonds4

About prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate

prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate (PubChem CID 15117279) has the molecular formula C15H19NO7S and a molecular weight of 357.38 g/mol. Its IUPAC name is prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate
PubChem CID15117279
Molecular FormulaC15H19NO7S
Molecular Weight357.38 g/mol
Exact Mass357.09
IUPAC Nameprop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate
SMILESC=CCOC(=O)N1CCSCC1C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H19NO7S/c1-4-6-21-14(20)16-5-7-24-8-9(16)11(17)10-12(18)22-15(2,3)23-13(10)19/h4,9-10H,1,5-8H2,2-3H3
InChIKeyLXVLBMDGPWQLEC-UHFFFAOYSA-N
XLogP0.75
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate?
The IUPAC name of prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate (CID 15117279) is prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate.
What is the SMILES notation for prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate?
The canonical SMILES for prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate is C=CCOC(=O)N1CCSCC1C(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate?
The InChIKey is LXVLBMDGPWQLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7S/c1-4-6-21-14(20)16-5-7-24-8-9(16)11(17)10-12(18)22-15(2,3)23-13(10)19/h4,9-10H,1,5-8H2,2-3H3.
What are the key properties of prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate?
prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate is sourced from PubChem (CID 15117279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).