3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione

C13H11NO2S — CID 14323095

IUPAC3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione
SMILESCSC1=C2c3ccccc3C(=O)N2C(C)C1=O
InChIInChI=1S/C13H11NO2S/c1-7-11(15)12(17-2)10-8-5-3-4-6-9(8)13(16)14(7)10/h3-7H,1-2H3
InChIKeyJXIZNAJYXBNJAX-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.15
Rot. Bonds1

About 3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione

3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione (PubChem CID 14323095) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione
PubChem CID14323095
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione
SMILESCSC1=C2c3ccccc3C(=O)N2C(C)C1=O
InChIInChI=1S/C13H11NO2S/c1-7-11(15)12(17-2)10-8-5-3-4-6-9(8)13(16)14(7)10/h3-7H,1-2H3
InChIKeyJXIZNAJYXBNJAX-UHFFFAOYSA-N
XLogP2.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione
CID 14323096
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
3-methyl-2-phenyl-3H-isoindol-1-one
CID 77321991
2-(4-methylpyrrolidin-3-yl)isoindole-1,3-dione
CID 58030165
10-methyl-10H-isoindolo[1,2-b]quinazolin-12-one
CID 86098529
3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one
CID 12901808
ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione
CID 176963407
2-hydroxyisoindole-1,3-dione
CID 66775726
CID 58970820
CID 58970820
2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione
CID 13330620
2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione
CID 46914397
(2R)-2-(4-methylsulfanylphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 804192

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione?
The IUPAC name of 3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione (CID 14323095) is 3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione.
What is the SMILES notation for 3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione?
The canonical SMILES for 3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione is CSC1=C2c3ccccc3C(=O)N2C(C)C1=O.
What is the InChIKey of 3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione?
The InChIKey is JXIZNAJYXBNJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-7-11(15)12(17-2)10-8-5-3-4-6-9(8)13(16)14(7)10/h3-7H,1-2H3.
What are the key properties of 3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione?
3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione has a molecular weight of 245.30 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione is sourced from PubChem (CID 14323095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).