N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide

C12H21F2NOS — CID 163278486

IUPACN-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CCC(NS(=O)C(C)(C)C)C1CC(F)(F)C1
InChIInChI=1S/C12H21F2NOS/c1-5-6-10(9-7-12(13,14)8-9)15-17(16)11(2,3)4/h5,9-10,15H,1,6-8H2,2-4H3
InChIKeyAACULEDZCJOLSI-UHFFFAOYSA-N
MW265.37 g/mol
LogP3.03
Rot. Bonds5

About N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide

N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 163278486) has the molecular formula C12H21F2NOS and a molecular weight of 265.37 g/mol. Its IUPAC name is N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID163278486
Molecular FormulaC12H21F2NOS
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC NameN-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CCC(NS(=O)C(C)(C)C)C1CC(F)(F)C1
InChIInChI=1S/C12H21F2NOS/c1-5-6-10(9-7-12(13,14)8-9)15-17(16)11(2,3)4/h5,9-10,15H,1,6-8H2,2-4H3
InChIKeyAACULEDZCJOLSI-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide (CID 163278486) is N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide is C=CCC(NS(=O)C(C)(C)C)C1CC(F)(F)C1.
What is the InChIKey of N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is AACULEDZCJOLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NOS/c1-5-6-10(9-7-12(13,14)8-9)15-17(16)11(2,3)4/h5,9-10,15H,1,6-8H2,2-4H3.
What are the key properties of N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 265.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163278486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).