methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate

C11H19NO4S2 — CID 66382405

IUPACmethyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate
SMILESCOC(=O)/C(C)=C/CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C11H19NO4S2/c1-9(11(13)16-2)4-5-12-6-7-17-8-10(12)18(3,14)15/h4,10H,5-8H2,1-3H3/b9-4+
InChIKeyRNUFQAUBYFQBTN-RUDMXATFSA-N
MW293.41 g/mol
LogP0.53
Rot. Bonds4

About methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate

methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate (PubChem CID 66382405) has the molecular formula C11H19NO4S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate
PubChem CID66382405
Molecular FormulaC11H19NO4S2
Molecular Weight293.41 g/mol
Exact Mass293.08
IUPAC Namemethyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate
SMILESCOC(=O)/C(C)=C/CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C11H19NO4S2/c1-9(11(13)16-2)4-5-12-6-7-17-8-10(12)18(3,14)15/h4,10H,5-8H2,1-3H3/b9-4+
InChIKeyRNUFQAUBYFQBTN-RUDMXATFSA-N
XLogP0.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate (CID 66382405) is methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate is COC(=O)/C(C)=C/CN1CCSCC1S(C)(=O)=O.
What is the InChIKey of methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate?
The InChIKey is RNUFQAUBYFQBTN-RUDMXATFSA-N. The full InChI is InChI=1S/C11H19NO4S2/c1-9(11(13)16-2)4-5-12-6-7-17-8-10(12)18(3,14)15/h4,10H,5-8H2,1-3H3/b9-4+.
What are the key properties of methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate?
methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate has a molecular weight of 293.41 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate is sourced from PubChem (CID 66382405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).