O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate

C13H13NO4S2 — CID 3255450

IUPACO-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate
SMILESCCOC(=S)SCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4S2/c1-2-17-13(19)20-8-7-18-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6H,2,7-8H2,1H3
InChIKeyGVEYPJAUIPUSIP-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.27
Rot. Bonds5

About O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate

O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate (PubChem CID 3255450) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate
PubChem CID3255450
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC NameO-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate
SMILESCCOC(=S)SCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4S2/c1-2-17-13(19)20-8-7-18-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6H,2,7-8H2,1H3
InChIKeyGVEYPJAUIPUSIP-UHFFFAOYSA-N
XLogP2.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate?
The IUPAC name of O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate (CID 3255450) is O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate is CCOC(=S)SCCON1C(=O)c2ccccc2C1=O.
What is the InChIKey of O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate?
The InChIKey is GVEYPJAUIPUSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-2-17-13(19)20-8-7-18-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6H,2,7-8H2,1H3.
What are the key properties of O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate?
O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate has a molecular weight of 311.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanylmethanethioate is sourced from PubChem (CID 3255450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).