methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate

C9H15NO2S — CID 79896793

IUPACmethyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCSCC1C
InChIInChI=1S/C9H15NO2S/c1-8-7-13-6-5-10(8)4-3-9(11)12-2/h3-4,8H,5-7H2,1-2H3
InChIKeyWSEZMOXDIIZYTR-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.11
Rot. Bonds2

About methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate

methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate (PubChem CID 79896793) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate
PubChem CID79896793
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Namemethyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCSCC1C
InChIInChI=1S/C9H15NO2S/c1-8-7-13-6-5-10(8)4-3-9(11)12-2/h3-4,8H,5-7H2,1-2H3
InChIKeyWSEZMOXDIIZYTR-UHFFFAOYSA-N
XLogP1.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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-(3-methylthiomorpholin-4-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate (CID 79896793) is methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate is COC(=O)C=CN1CCSCC1C.
What is the InChIKey of methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate?
The InChIKey is WSEZMOXDIIZYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-8-7-13-6-5-10(8)4-3-9(11)12-2/h3-4,8H,5-7H2,1-2H3.
What are the key properties of methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate?
methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate has a molecular weight of 201.29 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylthiomorpholin-4-yl)prop-2-enoate is sourced from PubChem (CID 79896793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).