2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C13H17NO3S — CID 166716063

IUPAC2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCSCCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C13H17NO3S/c1-2-18-7-3-6-14-12(15)10-8-4-5-9(17-8)11(10)13(14)16/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyGBENNFCQIRKYBR-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.07
Rot. Bonds5

About 2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 166716063) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID166716063
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCSCCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C13H17NO3S/c1-2-18-7-3-6-14-12(15)10-8-4-5-9(17-8)11(10)13(14)16/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyGBENNFCQIRKYBR-UHFFFAOYSA-N
XLogP1.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 166716063) is 2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CCSCCCN1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of 2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GBENNFCQIRKYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-18-7-3-6-14-12(15)10-8-4-5-9(17-8)11(10)13(14)16/h4-5,8-11H,2-3,6-7H2,1H3.
What are the key properties of 2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 267.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 166716063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).