ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate

C11H19NO4S — CID 62354104

IUPACethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate
SMILESC=CCNC1(C(=O)OCC)CCS(=O)(=O)CC1
InChIInChI=1S/C11H19NO4S/c1-3-7-12-11(10(13)16-4-2)5-8-17(14,15)9-6-11/h3,12H,1,4-9H2,2H3
InChIKeyUTJLMVFLLXCNGQ-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.27
Rot. Bonds5

About ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate

ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate (PubChem CID 62354104) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate
PubChem CID62354104
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Nameethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate
SMILESC=CCNC1(C(=O)OCC)CCS(=O)(=O)CC1
InChIInChI=1S/C11H19NO4S/c1-3-7-12-11(10(13)16-4-2)5-8-17(14,15)9-6-11/h3,12H,1,4-9H2,2H3
InChIKeyUTJLMVFLLXCNGQ-UHFFFAOYSA-N
XLogP0.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(prop-2-enylamino)cyclopropane-1-carboxylate
CID 103439526
ethyl 4-ethyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 62353118
ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
CID 65075484
ethyl 1-methyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62976971
ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 55063384
ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62353874
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
ethyl 2-(prop-2-enylamino)adamantane-2-carboxylate
CID 62773313
methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
CID 65075483
ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate
CID 114818422
ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 62365824
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate?
The IUPAC name of ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate (CID 62354104) is ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate.
What is the SMILES notation for ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate?
The canonical SMILES for ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate is C=CCNC1(C(=O)OCC)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate?
The InChIKey is UTJLMVFLLXCNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-3-7-12-11(10(13)16-4-2)5-8-17(14,15)9-6-11/h3,12H,1,4-9H2,2H3.
What are the key properties of ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate?
ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate has a molecular weight of 261.34 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate is sourced from PubChem (CID 62354104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).