methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate

C9H15NO2S — CID 79889616

IUPACmethyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate
SMILESCOC(=O)C=CN(C)C1CCSC1
InChIInChI=1S/C9H15NO2S/c1-10(5-3-9(11)12-2)8-4-6-13-7-8/h3,5,8H,4,6-7H2,1-2H3
InChIKeyNENWTMABDHRSSE-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.11
Rot. Bonds3

About methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate

methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate (PubChem CID 79889616) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate
PubChem CID79889616
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Namemethyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate
SMILESCOC(=O)C=CN(C)C1CCSC1
InChIInChI=1S/C9H15NO2S/c1-10(5-3-9(11)12-2)8-4-6-13-7-8/h3,5,8H,4,6-7H2,1-2H3
InChIKeyNENWTMABDHRSSE-UHFFFAOYSA-N
XLogP1.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate?
The IUPAC name of methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate (CID 79889616) is methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate?
The canonical SMILES for methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate is COC(=O)C=CN(C)C1CCSC1.
What is the InChIKey of methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate?
The InChIKey is NENWTMABDHRSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-10(5-3-9(11)12-2)8-4-6-13-7-8/h3,5,8H,4,6-7H2,1-2H3.
What are the key properties of methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate?
methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate has a molecular weight of 201.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(thiolan-3-yl)amino]prop-2-enoate is sourced from PubChem (CID 79889616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).