2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione

C16H13NO3S — CID 168519200

IUPAC2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione
SMILESCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1SC
InChIInChI=1S/C16H13NO3S/c1-20-13-9-10(7-8-14(13)21-2)17-15(18)11-5-3-4-6-12(11)16(17)19/h3-9H,1-2H3
InChIKeyUFNYGHRBWJAAGJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.22
Rot. Bonds3

About 2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione

2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione (PubChem CID 168519200) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione
PubChem CID168519200
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione
SMILESCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1SC
InChIInChI=1S/C16H13NO3S/c1-20-13-9-10(7-8-14(13)21-2)17-15(18)11-5-3-4-6-12(11)16(17)19/h3-9H,1-2H3
InChIKeyUFNYGHRBWJAAGJ-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-fluoro-4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 168519023
2-(2-methoxy-4-piperidin-1-ylphenyl)isoindole-1,3-dione
CID 168516530
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione
CID 168517559
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione
CID 61350557
1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567393
6-methoxy-2-naphthalen-2-ylbenzo[de]isoquinoline-1,3-dione
CID 11428149
N-[4-(1,3-dioxoisoindol-2-yl)-2-methoxyphenyl]-3-methylfuran-2-carboxamide
CID 122196127
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
CID 699035
2-(2-bromo-4-fluoro-6-methoxyphenyl)isoindole-1,3-dione
CID 168519363

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione (CID 168519200) is 2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione is COc1cc(N2C(=O)c3ccccc3C2=O)ccc1SC.
What is the InChIKey of 2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione?
The InChIKey is UFNYGHRBWJAAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-20-13-9-10(7-8-14(13)21-2)17-15(18)11-5-3-4-6-12(11)16(17)19/h3-9H,1-2H3.
What are the key properties of 2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione?
2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione has a molecular weight of 299.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 168519200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).