3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol

C15H19F2NO3S — CID 128551230

IUPAC3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol
SMILESO=S1(=O)CCC2(CCCN(Cc3c(F)ccc(O)c3F)C2)C1
InChIInChI=1S/C15H19F2NO3S/c16-12-2-3-13(19)14(17)11(12)8-18-6-1-4-15(9-18)5-7-22(20,21)10-15/h2-3,19H,1,4-10H2
InChIKeyCSLLQMIUVVCNKG-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.07
Rot. Bonds2

About 3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol

3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol (PubChem CID 128551230) has the molecular formula C15H19F2NO3S and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol.

Molecular Properties

Compound Name3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol
PubChem CID128551230
Molecular FormulaC15H19F2NO3S
Molecular Weight331.38 g/mol
Exact Mass331.11
IUPAC Name3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol
SMILESO=S1(=O)CCC2(CCCN(Cc3c(F)ccc(O)c3F)C2)C1
InChIInChI=1S/C15H19F2NO3S/c16-12-2-3-13(19)14(17)11(12)8-18-6-1-4-15(9-18)5-7-22(20,21)10-15/h2-3,19H,1,4-10H2
InChIKeyCSLLQMIUVVCNKG-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol?
The IUPAC name of 3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol (CID 128551230) is 3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol.
What is the SMILES notation for 3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol?
The canonical SMILES for 3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol is O=S1(=O)CCC2(CCCN(Cc3c(F)ccc(O)c3F)C2)C1.
What is the InChIKey of 3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol?
The InChIKey is CSLLQMIUVVCNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3S/c16-12-2-3-13(19)14(17)11(12)8-18-6-1-4-15(9-18)5-7-22(20,21)10-15/h2-3,19H,1,4-10H2.
What are the key properties of 3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol?
3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol has a molecular weight of 331.38 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methyl]-2,4-difluorophenol is sourced from PubChem (CID 128551230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).