2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H19NO2S — CID 4283372

IUPAC2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(Sc2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1
InChIInChI=1S/C21H19NO2S/c1-14-6-10-16(11-7-14)25-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)21(22)24/h2-3,6-13,18-19H,4-5H2,1H3
InChIKeyZCIHXUNRYGNFNF-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.60
Rot. Bonds3

About 2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 4283372) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID4283372
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(Sc2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1
InChIInChI=1S/C21H19NO2S/c1-14-6-10-16(11-7-14)25-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)21(22)24/h2-3,6-13,18-19H,4-5H2,1H3
InChIKeyZCIHXUNRYGNFNF-UHFFFAOYSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 4283372) is 2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(Sc2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZCIHXUNRYGNFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-14-6-10-16(11-7-14)25-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)21(22)24/h2-3,6-13,18-19H,4-5H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 349.46 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 4283372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).