(Z)-5-(1,1-dioxothian-2-yl)pent-3-enal

C10H16O3S — CID 117267739

IUPAC(Z)-5-(1,1-dioxothian-2-yl)pent-3-enal
SMILESO=CC/C=C\CC1CCCCS1(=O)=O
InChIInChI=1S/C10H16O3S/c11-8-4-1-2-6-10-7-3-5-9-14(10,12)13/h1-2,8,10H,3-7,9H2/b2-1-
InChIKeyBMHLPMBGAKBXQJ-UPHRSURJSA-N
MW216.30 g/mol
LogP1.49
Rot. Bonds4

About (Z)-5-(1,1-dioxothian-2-yl)pent-3-enal

(Z)-5-(1,1-dioxothian-2-yl)pent-3-enal (PubChem CID 117267739) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is (Z)-5-(1,1-dioxothian-2-yl)pent-3-enal.

Molecular Properties

Compound Name(Z)-5-(1,1-dioxothian-2-yl)pent-3-enal
PubChem CID117267739
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name(Z)-5-(1,1-dioxothian-2-yl)pent-3-enal
SMILESO=CC/C=C\CC1CCCCS1(=O)=O
InChIInChI=1S/C10H16O3S/c11-8-4-1-2-6-10-7-3-5-9-14(10,12)13/h1-2,8,10H,3-7,9H2/b2-1-
InChIKeyBMHLPMBGAKBXQJ-UPHRSURJSA-N
XLogP1.49
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 ≤ 51.49
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'}

Analyze (Z)-5-(1,1-dioxothian-2-yl)pent-3-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(1,1-Dioxothian-4-ylidene)octanal
CID 170976764
5-(1,1-Dioxo-2,5-dihydrothiophen-2-yl)pentanal
CID 13152976
(Z)-3-(1,1-dioxothian-2-yl)prop-2-enal
CID 117266069
(Z)-4-(1,1-dioxothian-2-yl)but-2-enal
CID 117266082
(Z)-4-(1,1-dioxothian-4-yl)but-3-enal
CID 117267369
(Z)-5-(1,1-dioxothian-4-yl)pent-3-enal
CID 117267477
(Z)-4-(1,1-dioxothian-3-yl)but-3-enal
CID 117267526
(Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enal
CID 117267683
(Z)-5-(thian-2-yl)pent-3-enal
CID 117267740
(Z)-5-(1,1-dioxothian-3-yl)pent-3-enal
CID 117267795

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(1,1-dioxothian-2-yl)pent-3-enal?
The IUPAC name of (Z)-5-(1,1-dioxothian-2-yl)pent-3-enal (CID 117267739) is (Z)-5-(1,1-dioxothian-2-yl)pent-3-enal.
What is the SMILES notation for (Z)-5-(1,1-dioxothian-2-yl)pent-3-enal?
The canonical SMILES for (Z)-5-(1,1-dioxothian-2-yl)pent-3-enal is O=CC/C=C\CC1CCCCS1(=O)=O.
What is the InChIKey of (Z)-5-(1,1-dioxothian-2-yl)pent-3-enal?
The InChIKey is BMHLPMBGAKBXQJ-UPHRSURJSA-N. The full InChI is InChI=1S/C10H16O3S/c11-8-4-1-2-6-10-7-3-5-9-14(10,12)13/h1-2,8,10H,3-7,9H2/b2-1-.
What are the key properties of (Z)-5-(1,1-dioxothian-2-yl)pent-3-enal?
(Z)-5-(1,1-dioxothian-2-yl)pent-3-enal has a molecular weight of 216.30 g/mol, XLogP of 1.49, 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-2-yl)pent-3-enal is sourced from PubChem (CID 117267739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).