methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate

C9H14O4S — CID 117266896

IUPACmethyl 2-(1,1-dioxothian-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H14O4S/c1-7(9(10)13-2)8-4-3-5-14(11,12)6-8/h8H,1,3-6H2,2H3
InChIKeyXEEQJYVWWGOAQP-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.54
Rot. Bonds2

About methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate

methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate (PubChem CID 117266896) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothian-3-yl)prop-2-enoate
PubChem CID117266896
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namemethyl 2-(1,1-dioxothian-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H14O4S/c1-7(9(10)13-2)8-4-3-5-14(11,12)6-8/h8H,1,3-6H2,2H3
InChIKeyXEEQJYVWWGOAQP-UHFFFAOYSA-N
XLogP0.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.54
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-(1,1-dioxothian-3-yl)prop-2-enoate?
The IUPAC name of methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate (CID 117266896) is methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate is C=C(C(=O)OC)C1CCCS(=O)(=O)C1.
What is the InChIKey of methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate?
The InChIKey is XEEQJYVWWGOAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-7(9(10)13-2)8-4-3-5-14(11,12)6-8/h8H,1,3-6H2,2H3.
What are the key properties of methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate?
methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate has a molecular weight of 218.27 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate is sourced from PubChem (CID 117266896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).