ethane;5-methylsulfanylisoindole-1,3-dione

C13H19NO2S — CID 142452708

IUPACethane;5-methylsulfanylisoindole-1,3-dione
SMILESCC.CC.CSc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C9H7NO2S.2C2H6/c1-13-5-2-3-6-7(4-5)9(12)10-8(6)11;2*1-2/h2-4H,1H3,(H,10,11,12);2*1-2H3
InChIKeyQFZZKDJNWPQGOD-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.34
Rot. Bonds1

About ethane;5-methylsulfanylisoindole-1,3-dione

ethane;5-methylsulfanylisoindole-1,3-dione (PubChem CID 142452708) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethane;5-methylsulfanylisoindole-1,3-dione.

Molecular Properties

Compound Nameethane;5-methylsulfanylisoindole-1,3-dione
PubChem CID142452708
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethane;5-methylsulfanylisoindole-1,3-dione
SMILESCC.CC.CSc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C9H7NO2S.2C2H6/c1-13-5-2-3-6-7(4-5)9(12)10-8(6)11;2*1-2/h2-4H,1H3,(H,10,11,12);2*1-2H3
InChIKeyQFZZKDJNWPQGOD-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Phenylsulfanylisoindole-1,3-dione
CID 12615313
5-(4-Chlorophenyl)sulfanylisoindole-1,3-dione
CID 71449560
5-[(4-Fluorophenyl)methylsulfanyl]isoindole-1,3-dione
CID 71451363
5-(4-Bromophenyl)sulfanylisoindole-1,3-dione
CID 71451364
5-[(4-Bromophenyl)methylsulfanyl]isoindole-1,3-dione
CID 71453169
5-Benzylsulfanylisoindole-1,3-dione
CID 71456691
5-(2-Phenylethylsulfanyl)isoindole-1,3-dione
CID 71456692
5-[(4-Chlorophenyl)methylsulfanyl]isoindole-1,3-dione
CID 71460379
5-Cyclohexylsulfanyl-isoindole-1,3-dione
CID 66712998
5-(3-Methylbutylsulfanyl)isoindole-1,3-dione
CID 71462073
2H-Isoindole-2-propanethiol, 1,3-dihydro-1,3-dioxo-
CID 38348
2-((4-Methylphenyl)thio)-1H-isoindole-1,3(2H)-dione
CID 161114

Frequently Asked Questions

What is the IUPAC name of ethane;5-methylsulfanylisoindole-1,3-dione?
The IUPAC name of ethane;5-methylsulfanylisoindole-1,3-dione (CID 142452708) is ethane;5-methylsulfanylisoindole-1,3-dione.
What is the SMILES notation for ethane;5-methylsulfanylisoindole-1,3-dione?
The canonical SMILES for ethane;5-methylsulfanylisoindole-1,3-dione is CC.CC.CSc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of ethane;5-methylsulfanylisoindole-1,3-dione?
The InChIKey is QFZZKDJNWPQGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S.2C2H6/c1-13-5-2-3-6-7(4-5)9(12)10-8(6)11;2*1-2/h2-4H,1H3,(H,10,11,12);2*1-2H3.
What are the key properties of ethane;5-methylsulfanylisoindole-1,3-dione?
ethane;5-methylsulfanylisoindole-1,3-dione has a molecular weight of 253.37 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methylsulfanylisoindole-1,3-dione is sourced from PubChem (CID 142452708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).