2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione

C11H12N2O2S — CID 146639828

IUPAC2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
SMILESCNSCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H12N2O2S/c1-12-16-7-6-13-10(14)8-4-2-3-5-9(8)11(13)15/h2-5,12H,6-7H2,1H3
InChIKeyTVJHHVKOWGBPCX-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.15
Rot. Bonds4

About 2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione

2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione (PubChem CID 146639828) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
PubChem CID146639828
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
SMILESCNSCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H12N2O2S/c1-12-16-7-6-13-10(14)8-4-2-3-5-9(8)11(13)15/h2-5,12H,6-7H2,1H3
InChIKeyTVJHHVKOWGBPCX-UHFFFAOYSA-N
XLogP1.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
CID 3090844
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione
CID 174150019
2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
CID 66115003
2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione
CID 155155161
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 17455138
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 8853396
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione (CID 146639828) is 2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione is CNSCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione?
The InChIKey is TVJHHVKOWGBPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-12-16-7-6-13-10(14)8-4-2-3-5-9(8)11(13)15/h2-5,12H,6-7H2,1H3.
What are the key properties of 2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione?
2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione has a molecular weight of 236.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 146639828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).