N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide

C21H30FNO3S — CID 123362697

IUPACN-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide
SMILESCCC(=NS(=O)C(C)(C)C)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C21H30FNO3S/c1-5-18(23-27(24)19(2,3)4)20(16-6-8-17(22)9-7-16)10-12-21(13-11-20)25-14-15-26-21/h6-9H,5,10-15H2,1-4H3
InChIKeyPWXVEUFTZUGARV-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.69
Rot. Bonds4

About N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide

N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide (PubChem CID 123362697) has the molecular formula C21H30FNO3S and a molecular weight of 395.54 g/mol. Its IUPAC name is N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide
PubChem CID123362697
Molecular FormulaC21H30FNO3S
Molecular Weight395.54 g/mol
Exact Mass395.19
IUPAC NameN-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide
SMILESCCC(=NS(=O)C(C)(C)C)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C21H30FNO3S/c1-5-18(23-27(24)19(2,3)4)20(16-6-8-17(22)9-7-16)10-12-21(13-11-20)25-14-15-26-21/h6-9H,5,10-15H2,1-4H3
InChIKeyPWXVEUFTZUGARV-UHFFFAOYSA-N
XLogP4.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 58381002
2-Methyl-propane-2-sulfinic acid 8-(4-fluoro-phenyl)-1,4-dioxa-spiro[4.5]dec-8-ylmethyleneamide
CID 67075469
(E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine
CID 134997722
8-(Tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane
CID 157168676
(Z)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine
CID 177575919

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide (CID 123362697) is N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide is CCC(=NS(=O)C(C)(C)C)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is PWXVEUFTZUGARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO3S/c1-5-18(23-27(24)19(2,3)4)20(16-6-8-17(22)9-7-16)10-12-21(13-11-20)25-14-15-26-21/h6-9H,5,10-15H2,1-4H3.
What are the key properties of N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide?
N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 395.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 123362697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).