2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C11H15NO4S — CID 59305861

IUPAC2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCOC(=S)ON1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C11H15NO4S/c1-2-15-11(17)16-12-9(13)7-5-3-4-6-8(7)10(12)14/h7-8H,2-6H2,1H3
InChIKeyZEDRDPMSXFKTPC-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.41
Rot. Bonds2

About 2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 59305861) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID59305861
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCOC(=S)ON1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C11H15NO4S/c1-2-15-11(17)16-12-9(13)7-5-3-4-6-8(7)10(12)14/h7-8H,2-6H2,1H3
InChIKeyZEDRDPMSXFKTPC-UHFFFAOYSA-N
XLogP1.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 59305861) is 2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCOC(=S)ON1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ZEDRDPMSXFKTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-15-11(17)16-12-9(13)7-5-3-4-6-8(7)10(12)14/h7-8H,2-6H2,1H3.
What are the key properties of 2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 257.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 59305861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).