N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide

C13H18FNOS — CID 76831288

IUPACN-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide
SMILESCCC(=NS(=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C13H18FNOS/c1-5-12(15-17(16)13(2,3)4)10-8-6-7-9-11(10)14/h6-9H,5H2,1-4H3
InChIKeyNNVAYVNPAQVVOF-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.49
Rot. Bonds3

About N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide

N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide (PubChem CID 76831288) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide
PubChem CID76831288
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC NameN-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide
SMILESCCC(=NS(=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C13H18FNOS/c1-5-12(15-17(16)13(2,3)4)10-8-6-7-9-11(10)14/h6-9H,5H2,1-4H3
InChIKeyNNVAYVNPAQVVOF-UHFFFAOYSA-N
XLogP3.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide (CID 76831288) is N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide is CCC(=NS(=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is NNVAYVNPAQVVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-5-12(15-17(16)13(2,3)4)10-8-6-7-9-11(10)14/h6-9H,5H2,1-4H3.
What are the key properties of N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide?
N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 255.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 76831288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).