3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione

C13H14N2O3S — CID 176674099

IUPAC3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(O)cccc3C2S)C(=O)N1
InChIInChI=1S/C13H14N2O3S/c16-10-3-1-2-7-8(10)6-15(13(7)19)9-4-5-11(17)14-12(9)18/h1-3,9,13,16,19H,4-6H2,(H,14,17,18)
InChIKeyQOPFGSSHXWXOFY-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.94
Rot. Bonds1

About 3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione

3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione (PubChem CID 176674099) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
PubChem CID176674099
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(O)cccc3C2S)C(=O)N1
InChIInChI=1S/C13H14N2O3S/c16-10-3-1-2-7-8(10)6-15(13(7)19)9-4-5-11(17)14-12(9)18/h1-3,9,13,16,19H,4-6H2,(H,14,17,18)
InChIKeyQOPFGSSHXWXOFY-UHFFFAOYSA-N
XLogP0.94
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674024
3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674391
3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674371
3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674442
3-[4-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674614
3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674650
3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674475
3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674576
3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674523
3-[4-[[8-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674464
3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674469
3-[4-[[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674509

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione (CID 176674099) is 3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3c(O)cccc3C2S)C(=O)N1.
What is the InChIKey of 3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione?
The InChIKey is QOPFGSSHXWXOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-10-3-1-2-7-8(10)6-15(13(7)19)9-4-5-11(17)14-12(9)18/h1-3,9,13,16,19H,4-6H2,(H,14,17,18).
What are the key properties of 3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione?
3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione has a molecular weight of 278.33 g/mol, XLogP of 0.94, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 176674099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).