methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate

C10H16O4S — CID 117268355

IUPACmethyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-8(6-10(11)14-2)5-9-3-4-15(12,13)7-9/h9H,1,3-7H2,2H3
InChIKeyJPNUYPNKICFDJQ-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.93
Rot. Bonds4

About methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate

methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate (PubChem CID 117268355) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate
PubChem CID117268355
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namemethyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-8(6-10(11)14-2)5-9-3-4-15(12,13)7-9/h9H,1,3-7H2,2H3
InChIKeyJPNUYPNKICFDJQ-UHFFFAOYSA-N
XLogP0.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate?
The IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate (CID 117268355) is methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate.
What is the SMILES notation for methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate?
The canonical SMILES for methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate is C=C(CC(=O)OC)CC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate?
The InChIKey is JPNUYPNKICFDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-8(6-10(11)14-2)5-9-3-4-15(12,13)7-9/h9H,1,3-7H2,2H3.
What are the key properties of methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate?
methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate has a molecular weight of 232.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxothiolan-3-yl)methyl]but-3-enoate is sourced from PubChem (CID 117268355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).