N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine

C13H22F3NO2S — CID 167064851

IUPACN-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCC(C)(C)SNC1(C(F)(F)F)CCC2(CC1)OCCO2
InChIInChI=1S/C13H22F3NO2S/c1-10(2,3)20-17-11(13(14,15)16)4-6-12(7-5-11)18-8-9-19-12/h17H,4-9H2,1-3H3
InChIKeyLTTGZLNOBUEXQY-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.64
Rot. Bonds2

About N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 167064851) has the molecular formula C13H22F3NO2S and a molecular weight of 313.39 g/mol. Its IUPAC name is N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID167064851
Molecular FormulaC13H22F3NO2S
Molecular Weight313.39 g/mol
Exact Mass313.13
IUPAC NameN-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCC(C)(C)SNC1(C(F)(F)F)CCC2(CC1)OCCO2
InChIInChI=1S/C13H22F3NO2S/c1-10(2,3)20-17-11(13(14,15)16)4-6-12(7-5-11)18-8-9-19-12/h17H,4-9H2,1-3H3
InChIKeyLTTGZLNOBUEXQY-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 167064851) is N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine is CC(C)(C)SNC1(C(F)(F)F)CCC2(CC1)OCCO2.
What is the InChIKey of N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is LTTGZLNOBUEXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2S/c1-10(2,3)20-17-11(13(14,15)16)4-6-12(7-5-11)18-8-9-19-12/h17H,4-9H2,1-3H3.
What are the key properties of N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 313.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 167064851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).