methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate

C10H16O4S — CID 117267432

IUPACmethyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate
SMILESCOC(=O)C/C=C\CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-14-10(11)5-3-2-4-9-6-7-15(12,13)8-9/h2-3,9H,4-8H2,1H3/b3-2-
InChIKeyYXYKBERFHTWSRK-IHWYPQMZSA-N
MW232.30 g/mol
LogP0.93
Rot. Bonds4

About methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate

methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate (PubChem CID 117267432) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate
PubChem CID117267432
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namemethyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate
SMILESCOC(=O)C/C=C\CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-14-10(11)5-3-2-4-9-6-7-15(12,13)8-9/h2-3,9H,4-8H2,1H3/b3-2-
InChIKeyYXYKBERFHTWSRK-IHWYPQMZSA-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 (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate?
The IUPAC name of methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate (CID 117267432) is methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate.
What is the SMILES notation for methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate?
The canonical SMILES for methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate is COC(=O)C/C=C\CC1CCS(=O)(=O)C1.
What is the InChIKey of methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate?
The InChIKey is YXYKBERFHTWSRK-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H16O4S/c1-14-10(11)5-3-2-4-9-6-7-15(12,13)8-9/h2-3,9H,4-8H2,1H3/b3-2-.
What are the key properties of methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate?
methyl (Z)-5-(1,1-dioxothiolan-3-yl)pent-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 (Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoate is sourced from PubChem (CID 117267432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).