(Z)-5-(1,1-dioxothian-4-yl)pent-3-enal

C10H16O3S — CID 117267477

IUPAC(Z)-5-(1,1-dioxothian-4-yl)pent-3-enal
SMILESO=CC/C=C\CC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H16O3S/c11-7-3-1-2-4-10-5-8-14(12,13)9-6-10/h1-2,7,10H,3-6,8-9H2/b2-1-
InChIKeyBFNMPGFSXIMRGG-UPHRSURJSA-N
MW216.30 g/mol
LogP1.35
Rot. Bonds4

About (Z)-5-(1,1-dioxothian-4-yl)pent-3-enal

(Z)-5-(1,1-dioxothian-4-yl)pent-3-enal (PubChem CID 117267477) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is (Z)-5-(1,1-dioxothian-4-yl)pent-3-enal.

Molecular Properties

Compound Name(Z)-5-(1,1-dioxothian-4-yl)pent-3-enal
PubChem CID117267477
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name(Z)-5-(1,1-dioxothian-4-yl)pent-3-enal
SMILESO=CC/C=C\CC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H16O3S/c11-7-3-1-2-4-10-5-8-14(12,13)9-6-10/h1-2,7,10H,3-6,8-9H2/b2-1-
InChIKeyBFNMPGFSXIMRGG-UPHRSURJSA-N
XLogP1.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.35
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)-5-(1,1-dioxothian-4-yl)pent-3-enal?
The IUPAC name of (Z)-5-(1,1-dioxothian-4-yl)pent-3-enal (CID 117267477) is (Z)-5-(1,1-dioxothian-4-yl)pent-3-enal.
What is the SMILES notation for (Z)-5-(1,1-dioxothian-4-yl)pent-3-enal?
The canonical SMILES for (Z)-5-(1,1-dioxothian-4-yl)pent-3-enal is O=CC/C=C\CC1CCS(=O)(=O)CC1.
What is the InChIKey of (Z)-5-(1,1-dioxothian-4-yl)pent-3-enal?
The InChIKey is BFNMPGFSXIMRGG-UPHRSURJSA-N. The full InChI is InChI=1S/C10H16O3S/c11-7-3-1-2-4-10-5-8-14(12,13)9-6-10/h1-2,7,10H,3-6,8-9H2/b2-1-.
What are the key properties of (Z)-5-(1,1-dioxothian-4-yl)pent-3-enal?
(Z)-5-(1,1-dioxothian-4-yl)pent-3-enal has a molecular weight of 216.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(1,1-dioxothian-4-yl)pent-3-enal is sourced from PubChem (CID 117267477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).