7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine

C15H20FNO2S — CID 64620912

IUPAC7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1Sc1ccc(F)cc1)OCCO2
InChIInChI=1S/C15H20FNO2S/c1-17-13-6-7-15(18-8-9-19-15)10-14(13)20-12-4-2-11(16)3-5-12/h2-5,13-14,17H,6-10H2,1H3
InChIKeyJECHILAFOCGDNG-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.80
Rot. Bonds3

About 7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine

7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64620912) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64620912
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1Sc1ccc(F)cc1)OCCO2
InChIInChI=1S/C15H20FNO2S/c1-17-13-6-7-15(18-8-9-19-15)10-14(13)20-12-4-2-11(16)3-5-12/h2-5,13-14,17H,6-10H2,1H3
InChIKeyJECHILAFOCGDNG-UHFFFAOYSA-N
XLogP2.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 64620912) is 7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine is CNC1CCC2(CC1Sc1ccc(F)cc1)OCCO2.
What is the InChIKey of 7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is JECHILAFOCGDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-17-13-6-7-15(18-8-9-19-15)10-14(13)20-12-4-2-11(16)3-5-12/h2-5,13-14,17H,6-10H2,1H3.
What are the key properties of 7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 297.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)sulfanyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64620912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).