2-(2,4-dioxothiolan-3-yl)propanal

C7H8O3S — CID 12719146

IUPAC2-(2,4-dioxothiolan-3-yl)propanal
SMILESCC(C=O)C1C(=O)CSC1=O
InChIInChI=1S/C7H8O3S/c1-4(2-8)6-5(9)3-11-7(6)10/h2,4,6H,3H2,1H3
InChIKeyYUMSHAJTCMHVCT-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.28
Rot. Bonds2

About 2-(2,4-dioxothiolan-3-yl)propanal

2-(2,4-dioxothiolan-3-yl)propanal (PubChem CID 12719146) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is 2-(2,4-dioxothiolan-3-yl)propanal.

Molecular Properties

Compound Name2-(2,4-dioxothiolan-3-yl)propanal
PubChem CID12719146
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Name2-(2,4-dioxothiolan-3-yl)propanal
SMILESCC(C=O)C1C(=O)CSC1=O
InChIInChI=1S/C7H8O3S/c1-4(2-8)6-5(9)3-11-7(6)10/h2,4,6H,3H2,1H3
InChIKeyYUMSHAJTCMHVCT-UHFFFAOYSA-N
XLogP0.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxothiolan-3-yl)propanal?
The IUPAC name of 2-(2,4-dioxothiolan-3-yl)propanal (CID 12719146) is 2-(2,4-dioxothiolan-3-yl)propanal.
What is the SMILES notation for 2-(2,4-dioxothiolan-3-yl)propanal?
The canonical SMILES for 2-(2,4-dioxothiolan-3-yl)propanal is CC(C=O)C1C(=O)CSC1=O.
What is the InChIKey of 2-(2,4-dioxothiolan-3-yl)propanal?
The InChIKey is YUMSHAJTCMHVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-4(2-8)6-5(9)3-11-7(6)10/h2,4,6H,3H2,1H3.
What are the key properties of 2-(2,4-dioxothiolan-3-yl)propanal?
2-(2,4-dioxothiolan-3-yl)propanal has a molecular weight of 172.20 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxothiolan-3-yl)propanal is sourced from PubChem (CID 12719146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).