(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal

C8H12O3S — CID 117267320

IUPAC(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal
SMILESO=CC/C=C\C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12O3S/c9-5-2-1-3-8-4-6-12(10,11)7-8/h1,3,5,8H,2,4,6-7H2/b3-1-
InChIKeyLNLHPJBWNQKXQG-IWQZZHSRSA-N
MW188.25 g/mol
LogP0.57
Rot. Bonds3

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

(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal (PubChem CID 117267320) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal
PubChem CID117267320
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal
SMILESO=CC/C=C\C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12O3S/c9-5-2-1-3-8-4-6-12(10,11)7-8/h1,3,5,8H,2,4,6-7H2/b3-1-
InChIKeyLNLHPJBWNQKXQG-IWQZZHSRSA-N
XLogP0.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal?
The IUPAC name of (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal (CID 117267320) is (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal.
What is the SMILES notation for (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal?
The canonical SMILES for (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal is O=CC/C=C\C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal?
The InChIKey is LNLHPJBWNQKXQG-IWQZZHSRSA-N. The full InChI is InChI=1S/C8H12O3S/c9-5-2-1-3-8-4-6-12(10,11)7-8/h1,3,5,8H,2,4,6-7H2/b3-1-.
What are the key properties of (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal?
(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal has a molecular weight of 188.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,1-dioxothiolan-3-yl)but-3-enal is sourced from PubChem (CID 117267320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).