2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione

C19H19NO2S — CID 142466860

IUPAC2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione
SMILESCc1ccc(C(C)(C)C)cc1SN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H19NO2S/c1-12-9-10-13(19(2,3)4)11-16(12)23-20-17(21)14-7-5-6-8-15(14)18(20)22/h5-11H,1-4H3
InChIKeyMPKGEGGJKXBMOK-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.60
Rot. Bonds2

About 2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione

2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione (PubChem CID 142466860) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione
PubChem CID142466860
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione
SMILESCc1ccc(C(C)(C)C)cc1SN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H19NO2S/c1-12-9-10-13(19(2,3)4)11-16(12)23-20-17(21)14-7-5-6-8-15(14)18(20)22/h5-11H,1-4H3
InChIKeyMPKGEGGJKXBMOK-UHFFFAOYSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione (CID 142466860) is 2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione is Cc1ccc(C(C)(C)C)cc1SN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione?
The InChIKey is MPKGEGGJKXBMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-12-9-10-13(19(2,3)4)11-16(12)23-20-17(21)14-7-5-6-8-15(14)18(20)22/h5-11H,1-4H3.
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione?
2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione has a molecular weight of 325.43 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione is sourced from PubChem (CID 142466860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).