2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione

C13H14N2O2S2 — CID 141111852

IUPAC2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCC(S)NC1S
InChIInChI=1S/C13H14N2O2S2/c16-12-7-3-1-2-4-8(7)13(17)15(12)9-5-6-10(18)14-11(9)19/h1-4,9-11,14,18-19H,5-6H2
InChIKeyHYOLMAGYUMXZQT-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.55
Rot. Bonds1

About 2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione

2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione (PubChem CID 141111852) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione
PubChem CID141111852
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCC(S)NC1S
InChIInChI=1S/C13H14N2O2S2/c16-12-7-3-1-2-4-8(7)13(17)15(12)9-5-6-10(18)14-11(9)19/h1-4,9-11,14,18-19H,5-6H2
InChIKeyHYOLMAGYUMXZQT-UHFFFAOYSA-N
XLogP1.55
TPSA49.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione (CID 141111852) is 2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CCC(S)NC1S.
What is the InChIKey of 2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione?
The InChIKey is HYOLMAGYUMXZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c16-12-7-3-1-2-4-8(7)13(17)15(12)9-5-6-10(18)14-11(9)19/h1-4,9-11,14,18-19H,5-6H2.
What are the key properties of 2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione?
2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione has a molecular weight of 294.40 g/mol, XLogP of 1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 141111852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).