4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H15NO4S — CID 59305854

IUPAC4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCOC(=S)ON1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H15NO4S/c1-2-5-17-13(19)18-14-11(15)9-7-3-4-8(6-7)10(9)12(14)16/h3-4,7-10H,2,5-6H2,1H3
InChIKeySQHQQSLTKIZEQC-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.44
Rot. Bonds3

About 4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 59305854) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID59305854
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCOC(=S)ON1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H15NO4S/c1-2-5-17-13(19)18-14-11(15)9-7-3-4-8(6-7)10(9)12(14)16/h3-4,7-10H,2,5-6H2,1H3
InChIKeySQHQQSLTKIZEQC-UHFFFAOYSA-N
XLogP1.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 59305854) is 4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCOC(=S)ON1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SQHQQSLTKIZEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-5-17-13(19)18-14-11(15)9-7-3-4-8(6-7)10(9)12(14)16/h3-4,7-10H,2,5-6H2,1H3.
What are the key properties of 4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 281.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 59305854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).