5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde

C8H10N2O4S — CID 115037661

IUPAC5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde
SMILESCC1(c2nnc(C=O)o2)CCS(=O)(=O)C1
InChIInChI=1S/C8H10N2O4S/c1-8(2-3-15(12,13)5-8)7-10-9-6(4-11)14-7/h4H,2-3,5H2,1H3
InChIKeyIIMRFECMUULQBC-UHFFFAOYSA-N
MW230.24 g/mol
LogP-0.04
Rot. Bonds2

About 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde

5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde (PubChem CID 115037661) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde.

Molecular Properties

Compound Name5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde
PubChem CID115037661
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde
SMILESCC1(c2nnc(C=O)o2)CCS(=O)(=O)C1
InChIInChI=1S/C8H10N2O4S/c1-8(2-3-15(12,13)5-8)7-10-9-6(4-11)14-7/h4H,2-3,5H2,1H3
InChIKeyIIMRFECMUULQBC-UHFFFAOYSA-N
XLogP-0.04
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde?
The IUPAC name of 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde (CID 115037661) is 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde.
What is the SMILES notation for 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde?
The canonical SMILES for 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde is CC1(c2nnc(C=O)o2)CCS(=O)(=O)C1.
What is the InChIKey of 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde?
The InChIKey is IIMRFECMUULQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-8(2-3-15(12,13)5-8)7-10-9-6(4-11)14-7/h4H,2-3,5H2,1H3.
What are the key properties of 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde?
5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde has a molecular weight of 230.24 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2-carbaldehyde is sourced from PubChem (CID 115037661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).