methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate

C9H14O4S — CID 117267329

IUPACmethyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate
SMILESCOC(=O)C/C=C\C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14O4S/c1-13-9(10)4-2-3-8-5-6-14(11,12)7-8/h2-3,8H,4-7H2,1H3/b3-2-
InChIKeyTURLASZSGSKBRO-IHWYPQMZSA-N
MW218.27 g/mol
LogP0.54
Rot. Bonds3

About methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate

methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate (PubChem CID 117267329) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate
PubChem CID117267329
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namemethyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate
SMILESCOC(=O)C/C=C\C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14O4S/c1-13-9(10)4-2-3-8-5-6-14(11,12)7-8/h2-3,8H,4-7H2,1H3/b3-2-
InChIKeyTURLASZSGSKBRO-IHWYPQMZSA-N
XLogP0.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate?
The IUPAC name of methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate (CID 117267329) is methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate.
What is the SMILES notation for methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate?
The canonical SMILES for methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate is COC(=O)C/C=C\C1CCS(=O)(=O)C1.
What is the InChIKey of methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate?
The InChIKey is TURLASZSGSKBRO-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H14O4S/c1-13-9(10)4-2-3-8-5-6-14(11,12)7-8/h2-3,8H,4-7H2,1H3/b3-2-.
What are the key properties of methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate?
methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate has a molecular weight of 218.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoate is sourced from PubChem (CID 117267329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).