2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol

C16H17NO2S — CID 57035335

IUPAC2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol
SMILESCSc1ccc(C2C=CCc3c2c(O)n(C)c3O)cc1
InChIInChI=1S/C16H17NO2S/c1-17-15(18)13-5-3-4-12(14(13)16(17)19)10-6-8-11(20-2)9-7-10/h3-4,6-9,12,18-19H,5H2,1-2H3
InChIKeyMCUHIJRGNCLSQC-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.40
Rot. Bonds2

About 2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol

2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol (PubChem CID 57035335) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol
PubChem CID57035335
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol
SMILESCSc1ccc(C2C=CCc3c2c(O)n(C)c3O)cc1
InChIInChI=1S/C16H17NO2S/c1-17-15(18)13-5-3-4-12(14(13)16(17)19)10-6-8-11(20-2)9-7-10/h3-4,6-9,12,18-19H,5H2,1-2H3
InChIKeyMCUHIJRGNCLSQC-UHFFFAOYSA-N
XLogP3.40
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol (CID 57035335) is 2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol is CSc1ccc(C2C=CCc3c2c(O)n(C)c3O)cc1.
What is the InChIKey of 2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol?
The InChIKey is MCUHIJRGNCLSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-17-15(18)13-5-3-4-12(14(13)16(17)19)10-6-8-11(20-2)9-7-10/h3-4,6-9,12,18-19H,5H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol?
2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol has a molecular weight of 287.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 57035335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).