methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate

C10H17NO2S — CID 77074506

IUPACmethyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCSCC1
InChIInChI=1S/C10H17NO2S/c1-9(10(12)13-2)3-4-11-5-7-14-8-6-11/h3H,4-8H2,1-2H3
InChIKeyYIUYHQCZPPTWQL-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.15
Rot. Bonds3

About methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate

methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate (PubChem CID 77074506) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate
PubChem CID77074506
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Namemethyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCSCC1
InChIInChI=1S/C10H17NO2S/c1-9(10(12)13-2)3-4-11-5-7-14-8-6-11/h3H,4-8H2,1-2H3
InChIKeyYIUYHQCZPPTWQL-UHFFFAOYSA-N
XLogP1.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.15
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 2-methyl-4-thiomorpholin-4-ylbut-2-enoate?
The IUPAC name of methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate (CID 77074506) is methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate?
The canonical SMILES for methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate is COC(=O)C(C)=CCN1CCSCC1.
What is the InChIKey of methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate?
The InChIKey is YIUYHQCZPPTWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-9(10(12)13-2)3-4-11-5-7-14-8-6-11/h3H,4-8H2,1-2H3.
What are the key properties of methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate?
methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate has a molecular weight of 215.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate is sourced from PubChem (CID 77074506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).