(NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide

C13H25IN2O2S — CID 156639217

IUPAC(NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide
SMILESCC1(C)CC(CC/C=N/S(=O)C(C)(C)C)CN1I=O
InChIInChI=1S/C13H25IN2O2S/c1-12(2,3)19(18)15-8-6-7-11-9-13(4,5)16(10-11)14-17/h8,11H,6-7,9-10H2,1-5H3/b15-8+
InChIKeyIPGBSPBAGSVZNA-OVCLIPMQSA-N
MW400.33 g/mol
LogP3.63
Rot. Bonds5

About (NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide (PubChem CID 156639217) has the molecular formula C13H25IN2O2S and a molecular weight of 400.33 g/mol. Its IUPAC name is (NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide
PubChem CID156639217
Molecular FormulaC13H25IN2O2S
Molecular Weight400.33 g/mol
Exact Mass400.07
IUPAC Name(NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide
SMILESCC1(C)CC(CC/C=N/S(=O)C(C)(C)C)CN1I=O
InChIInChI=1S/C13H25IN2O2S/c1-12(2,3)19(18)15-8-6-7-11-9-13(4,5)16(10-11)14-17/h8,11H,6-7,9-10H2,1-5H3/b15-8+
InChIKeyIPGBSPBAGSVZNA-OVCLIPMQSA-N
XLogP3.63
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide (CID 156639217) is (NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide is CC1(C)CC(CC/C=N/S(=O)C(C)(C)C)CN1I=O.
What is the InChIKey of (NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is IPGBSPBAGSVZNA-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H25IN2O2S/c1-12(2,3)19(18)15-8-6-7-11-9-13(4,5)16(10-11)14-17/h8,11H,6-7,9-10H2,1-5H3/b15-8+.
What are the key properties of (NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 400.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(1-iodosyl-5,5-dimethylpyrrolidin-3-yl)propylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156639217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).