[6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane

C14H17F3N2OS — CID 177182594

IUPAC[6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane
SMILESC=S(=O)(c1ccc(CC2CC3(CNC3)C2)nc1)C(F)(F)F
InChIInChI=1S/C14H17F3N2OS/c1-21(20,14(15,16)17)12-3-2-11(19-7-12)4-10-5-13(6-10)8-18-9-13/h2-3,7,10,18H,1,4-6,8-9H2
InChIKeyMELWUVOBPMGONP-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.22
Rot. Bonds3

About [6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane

[6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane (PubChem CID 177182594) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is [6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane.

Molecular Properties

Compound Name[6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane
PubChem CID177182594
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name[6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane
SMILESC=S(=O)(c1ccc(CC2CC3(CNC3)C2)nc1)C(F)(F)F
InChIInChI=1S/C14H17F3N2OS/c1-21(20,14(15,16)17)12-3-2-11(19-7-12)4-10-5-13(6-10)8-18-9-13/h2-3,7,10,18H,1,4-6,8-9H2
InChIKeyMELWUVOBPMGONP-UHFFFAOYSA-N
XLogP2.22
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-chloro-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane
CID 166084312
6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid
CID 170785116
6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane
CID 169105363
6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane
CID 162745967
6-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptane
CID 175919334
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethylsulfonimidoyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105118
6-[[5-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane
CID 170785065
5-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine
CID 170784695
(4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784906
6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 170785032
(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-8-azaspiro[4.5]decane
CID 124977238
(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-8-azaspiro[4.5]decane
CID 124977237

Frequently Asked Questions

What is the IUPAC name of [6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane?
The IUPAC name of [6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane (CID 177182594) is [6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane.
What is the SMILES notation for [6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane?
The canonical SMILES for [6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane is C=S(=O)(c1ccc(CC2CC3(CNC3)C2)nc1)C(F)(F)F.
What is the InChIKey of [6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane?
The InChIKey is MELWUVOBPMGONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-21(20,14(15,16)17)12-3-2-11(19-7-12)4-10-5-13(6-10)8-18-9-13/h2-3,7,10,18H,1,4-6,8-9H2.
What are the key properties of [6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane?
[6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane has a molecular weight of 318.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-azaspiro[3.3]heptan-6-ylmethyl)-3-pyridinyl]-methylidene-oxo-(trifluoromethyl)-λ6-sulfane is sourced from PubChem (CID 177182594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).