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

C9H14O3S — CID 117267526

IUPAC(Z)-4-(1,1-dioxothian-3-yl)but-3-enal
SMILESO=CC/C=C\C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H14O3S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h1,4,6,9H,2-3,5,7-8H2/b4-1-
InChIKeyPWPRJXVRWGNOTI-RJRFIUFISA-N
MW202.27 g/mol
LogP0.96
Rot. Bonds3

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

(Z)-4-(1,1-dioxothian-3-yl)but-3-enal (PubChem CID 117267526) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxothian-3-yl)but-3-enal.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothian-3-yl)but-3-enal
PubChem CID117267526
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name(Z)-4-(1,1-dioxothian-3-yl)but-3-enal
SMILESO=CC/C=C\C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H14O3S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h1,4,6,9H,2-3,5,7-8H2/b4-1-
InChIKeyPWPRJXVRWGNOTI-RJRFIUFISA-N
XLogP0.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 50.96
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-dioxothian-3-yl)but-3-enal?
The IUPAC name of (Z)-4-(1,1-dioxothian-3-yl)but-3-enal (CID 117267526) is (Z)-4-(1,1-dioxothian-3-yl)but-3-enal.
What is the SMILES notation for (Z)-4-(1,1-dioxothian-3-yl)but-3-enal?
The canonical SMILES for (Z)-4-(1,1-dioxothian-3-yl)but-3-enal is O=CC/C=C\C1CCCS(=O)(=O)C1.
What is the InChIKey of (Z)-4-(1,1-dioxothian-3-yl)but-3-enal?
The InChIKey is PWPRJXVRWGNOTI-RJRFIUFISA-N. The full InChI is InChI=1S/C9H14O3S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h1,4,6,9H,2-3,5,7-8H2/b4-1-.
What are the key properties of (Z)-4-(1,1-dioxothian-3-yl)but-3-enal?
(Z)-4-(1,1-dioxothian-3-yl)but-3-enal has a molecular weight of 202.27 g/mol, XLogP of 0.96, 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-dioxothian-3-yl)but-3-enal is sourced from PubChem (CID 117267526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).