2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione

C13H13NO4S2 — CID 102364257

IUPAC2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione
SMILESCC(C)OSC(=O)SCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4S2/c1-8(2)18-20-13(17)19-7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6,8H,7H2,1-2H3
InChIKeyDXILZYXCTBRVDI-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.17
Rot. Bonds4

About 2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione

2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione (PubChem CID 102364257) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione
PubChem CID102364257
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione
SMILESCC(C)OSC(=O)SCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4S2/c1-8(2)18-20-13(17)19-7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6,8H,7H2,1-2H3
InChIKeyDXILZYXCTBRVDI-UHFFFAOYSA-N
XLogP3.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64915488
propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 133080817
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
CID 58120400
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 615760
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
(1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate
CID 54296614
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione (CID 102364257) is 2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione is CC(C)OSC(=O)SCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione?
The InChIKey is DXILZYXCTBRVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-8(2)18-20-13(17)19-7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione?
2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione has a molecular weight of 311.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 102364257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).