2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione

C14H12N2O2S — CID 88912228

IUPAC2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccccc3C2=O)C(=S)N1
InChIInChI=1S/C14H12N2O2S/c1-8-6-7-11(12(19)15-8)16-13(17)9-4-2-3-5-10(9)14(16)18/h2-5,11H,1,6-7H2,(H,15,19)
InChIKeyMSOUACSNFPDHJY-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.88
Rot. Bonds1

About 2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione

2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione (PubChem CID 88912228) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione
PubChem CID88912228
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccccc3C2=O)C(=S)N1
InChIInChI=1S/C14H12N2O2S/c1-8-6-7-11(12(19)15-8)16-13(17)9-4-2-3-5-10(9)14(16)18/h2-5,11H,1,6-7H2,(H,15,19)
InChIKeyMSOUACSNFPDHJY-UHFFFAOYSA-N
XLogP1.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
5-hydroxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 142596962
5-amino-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 118527125
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 177002953
2-(2-methylidenecyclohexyl)isoindole-1,3-dione
CID 86708961
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal
CID 145256106

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione (CID 88912228) is 2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccccc3C2=O)C(=S)N1.
What is the InChIKey of 2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MSOUACSNFPDHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-8-6-7-11(12(19)15-8)16-13(17)9-4-2-3-5-10(9)14(16)18/h2-5,11H,1,6-7H2,(H,15,19).
What are the key properties of 2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione?
2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 272.33 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 88912228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).