methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate

C13H23NO5S — CID 117239606

IUPACmethyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate
SMILESCOC(=O)C(CN1CCOCC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H23NO5S/c1-18-13(15)12(10-14-4-6-19-7-5-14)11-2-8-20(16,17)9-3-11/h11-12H,2-10H2,1H3
InChIKeyMGCMUDUZKZGKBK-UHFFFAOYSA-N
MW305.40 g/mol
LogP-0.07
Rot. Bonds4

About methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate

methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate (PubChem CID 117239606) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate
PubChem CID117239606
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Namemethyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate
SMILESCOC(=O)C(CN1CCOCC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H23NO5S/c1-18-13(15)12(10-14-4-6-19-7-5-14)11-2-8-20(16,17)9-3-11/h11-12H,2-10H2,1H3
InChIKeyMGCMUDUZKZGKBK-UHFFFAOYSA-N
XLogP-0.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate?
The IUPAC name of methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate (CID 117239606) is methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate.
What is the SMILES notation for methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate?
The canonical SMILES for methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate is COC(=O)C(CN1CCOCC1)C1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate?
The InChIKey is MGCMUDUZKZGKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-18-13(15)12(10-14-4-6-19-7-5-14)11-2-8-20(16,17)9-3-11/h11-12H,2-10H2,1H3.
What are the key properties of methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate?
methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate has a molecular weight of 305.40 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate is sourced from PubChem (CID 117239606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).