2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile

C12H10N2O2S — CID 142623514

IUPAC2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1CCC(=O)NC1=O
InChIInChI=1S/C12H10N2O2S/c13-7-8-3-1-2-4-9(8)17-10-5-6-11(15)14-12(10)16/h1-4,10H,5-6H2,(H,14,15,16)
InChIKeyVCULAMKBUOWIJZ-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.46
Rot. Bonds2

About 2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile

2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile (PubChem CID 142623514) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile
PubChem CID142623514
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1CCC(=O)NC1=O
InChIInChI=1S/C12H10N2O2S/c13-7-8-3-1-2-4-9(8)17-10-5-6-11(15)14-12(10)16/h1-4,10H,5-6H2,(H,14,15,16)
InChIKeyVCULAMKBUOWIJZ-UHFFFAOYSA-N
XLogP1.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile (CID 142623514) is 2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile is N#Cc1ccccc1SC1CCC(=O)NC1=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile?
The InChIKey is VCULAMKBUOWIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c13-7-8-3-1-2-4-9(8)17-10-5-6-11(15)14-12(10)16/h1-4,10H,5-6H2,(H,14,15,16).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile?
2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile has a molecular weight of 246.29 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile is sourced from PubChem (CID 142623514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).