2-(methylsulfanylmethyl)isoindole-1,3-dione

C10H9NO2S — CID 13458996

IUPAC2-(methylsulfanylmethyl)isoindole-1,3-dione
SMILESCSCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C10H9NO2S/c1-14-6-11-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3
InChIKeyWUIKSCRHSGEAQH-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.60
Rot. Bonds2

About 2-(methylsulfanylmethyl)isoindole-1,3-dione

2-(methylsulfanylmethyl)isoindole-1,3-dione (PubChem CID 13458996) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)isoindole-1,3-dione
PubChem CID13458996
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-(methylsulfanylmethyl)isoindole-1,3-dione
SMILESCSCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C10H9NO2S/c1-14-6-11-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3
InChIKeyWUIKSCRHSGEAQH-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(methylsulfanylmethyl)isoindole-1,3-dione (CID 13458996) is 2-(methylsulfanylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(methylsulfanylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(methylsulfanylmethyl)isoindole-1,3-dione is CSCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(methylsulfanylmethyl)isoindole-1,3-dione?
The InChIKey is WUIKSCRHSGEAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-14-6-11-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3.
What are the key properties of 2-(methylsulfanylmethyl)isoindole-1,3-dione?
2-(methylsulfanylmethyl)isoindole-1,3-dione has a molecular weight of 207.25 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 13458996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).