2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one

C39H30N6O7S5 — CID 158462957

IUPAC2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one
SMILESO=C1NC(=S)CCC1N1C(=O)c2ccccc2C1=O.O=C1NC(=S)CCC1N1C(=O)c2ccccc2C1=S.O=C1c2ccccc2C(=O)N1C1CCC(=S)NC1=S
InChIInChI=1S/C13H10N2O3S.2C13H10N2O2S2/c16-11-9(5-6-10(19)14-11)15-12(17)7-3-1-2-4-8(7)13(15)18;16-12-7-3-1-2-4-8(7)13(17)15(12)9-5-6-10(18)14-11(9)19;16-11-9(5-6-10(18)14-11)15-12(17)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,19);1-4,9H,5-6H2,(H,14,18,19);1-4,9H,5-6H2,(H,14,16,18)
InChIKeyHFKHQFDZRPJOHU-UHFFFAOYSA-N
MW855.04 g/mol
LogP4.00
Rot. Bonds3

About 2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one

2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one (PubChem CID 158462957) has the molecular formula C39H30N6O7S5 and a molecular weight of 855.04 g/mol. Its IUPAC name is 2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one.

Molecular Properties

Compound Name2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one
PubChem CID158462957
Molecular FormulaC39H30N6O7S5
Molecular Weight855.04 g/mol
Exact Mass854.08
IUPAC Name2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one
SMILESO=C1NC(=S)CCC1N1C(=O)c2ccccc2C1=O.O=C1NC(=S)CCC1N1C(=O)c2ccccc2C1=S.O=C1c2ccccc2C(=O)N1C1CCC(=S)NC1=S
InChIInChI=1S/C13H10N2O3S.2C13H10N2O2S2/c16-11-9(5-6-10(19)14-11)15-12(17)7-3-1-2-4-8(7)13(15)18;16-12-7-3-1-2-4-8(7)13(17)15(12)9-5-6-10(18)14-11(9)19;16-11-9(5-6-10(18)14-11)15-12(17)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,19);1-4,9H,5-6H2,(H,14,18,19);1-4,9H,5-6H2,(H,14,16,18)
InChIKeyHFKHQFDZRPJOHU-UHFFFAOYSA-N
XLogP4.00
TPSA165.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.04
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one with MolForge

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Related Compounds

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2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
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2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one
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bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175735508
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
2-(1-methyl-2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione
CID 135273269
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one?
The IUPAC name of 2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one (CID 158462957) is 2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one.
What is the SMILES notation for 2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one?
The canonical SMILES for 2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one is O=C1NC(=S)CCC1N1C(=O)c2ccccc2C1=O.O=C1NC(=S)CCC1N1C(=O)c2ccccc2C1=S.O=C1c2ccccc2C(=O)N1C1CCC(=S)NC1=S.
What is the InChIKey of 2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one?
The InChIKey is HFKHQFDZRPJOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S.2C13H10N2O2S2/c16-11-9(5-6-10(19)14-11)15-12(17)7-3-1-2-4-8(7)13(15)18;16-12-7-3-1-2-4-8(7)13(17)15(12)9-5-6-10(18)14-11(9)19;16-11-9(5-6-10(18)14-11)15-12(17)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,19);1-4,9H,5-6H2,(H,14,18,19);1-4,9H,5-6H2,(H,14,16,18).
What are the key properties of 2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one?
2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one has a molecular weight of 855.04 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one is sourced from PubChem (CID 158462957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).