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

C13H15NO3S — CID 66115003

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSCCCO
InChIInChI=1S/C13H15NO3S/c15-7-3-8-18-9-6-14-12(16)10-4-1-2-5-11(10)13(14)17/h1-2,4-5,15H,3,6-9H2
InChIKeyVOWXWMDMAQBFKQ-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.40
Rot. Bonds6

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

2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione (PubChem CID 66115003) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
PubChem CID66115003
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSCCCO
InChIInChI=1S/C13H15NO3S/c15-7-3-8-18-9-6-14-12(16)10-4-1-2-5-11(10)13(14)17/h1-2,4-5,15H,3,6-9H2
InChIKeyVOWXWMDMAQBFKQ-UHFFFAOYSA-N
XLogP1.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.40
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'}

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Related Compounds

2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
CID 106305095
2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione
CID 115677521
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 106305039
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
1-[2-(3-hydroxypropylsulfanyl)ethyl]piperidine-2,6-dione
CID 106305045
benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione
CID 139145891
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
CID 8551981
2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione
CID 174150019
2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione (CID 66115003) is 2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSCCCO.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione?
The InChIKey is VOWXWMDMAQBFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-7-3-8-18-9-6-14-12(16)10-4-1-2-5-11(10)13(14)17/h1-2,4-5,15H,3,6-9H2.
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione?
2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione has a molecular weight of 265.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 66115003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).