2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione

C14H18N2O3S — CID 131194485

IUPAC2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione
SMILESCC(N)CSCC(O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H18N2O3S/c1-9(15)7-20-8-10(17)6-16-13(18)11-4-2-3-5-12(11)14(16)19/h2-5,9-10,17H,6-8,15H2,1H3
InChIKeyKQHASFITOFWVEU-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.72
Rot. Bonds6

About 2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione

2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 131194485) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione
PubChem CID131194485
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione
SMILESCC(N)CSCC(O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H18N2O3S/c1-9(15)7-20-8-10(17)6-16-13(18)11-4-2-3-5-12(11)14(16)19/h2-5,9-10,17H,6-8,15H2,1H3
InChIKeyKQHASFITOFWVEU-UHFFFAOYSA-N
XLogP0.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-(3-carbazol-9-yl-2-hydroxypropyl)isoindole-1,3-dione
CID 2851792
2-[(2S)-3-carbazol-9-yl-2-hydroxypropyl]isoindole-1,3-dione
CID 991448
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione
CID 129358897
2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
CID 118917495
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 139039322
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione (CID 131194485) is 2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione is CC(N)CSCC(O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is KQHASFITOFWVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9(15)7-20-8-10(17)6-16-13(18)11-4-2-3-5-12(11)14(16)19/h2-5,9-10,17H,6-8,15H2,1H3.
What are the key properties of 2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione?
2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 294.38 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 131194485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).