tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium

C18H25F2NO2S — CID 174094512

IUPACtert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium
SMILESCC(C=N[S+]([O-])C(C)(C)C)c1cccc(C(F)(F)C2CCCO2)c1
InChIInChI=1S/C18H25F2NO2S/c1-13(12-21-24(22)17(2,3)4)14-7-5-8-15(11-14)18(19,20)16-9-6-10-23-16/h5,7-8,11-13,16H,6,9-10H2,1-4H3
InChIKeyGAURHXPTAXIEHT-UHFFFAOYSA-N
MW357.47 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium

tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium (PubChem CID 174094512) has the molecular formula C18H25F2NO2S and a molecular weight of 357.47 g/mol. Its IUPAC name is tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium
PubChem CID174094512
Molecular FormulaC18H25F2NO2S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Nametert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium
SMILESCC(C=N[S+]([O-])C(C)(C)C)c1cccc(C(F)(F)C2CCCO2)c1
InChIInChI=1S/C18H25F2NO2S/c1-13(12-21-24(22)17(2,3)4)14-7-5-8-15(11-14)18(19,20)16-9-6-10-23-16/h5,7-8,11-13,16H,6,9-10H2,1-4H3
InChIKeyGAURHXPTAXIEHT-UHFFFAOYSA-N
XLogP4.59
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium
CID 174024320
1-[3-[cyclopropyl(difluoro)methyl]phenyl]ethanamine
CID 83856289
2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 164669225
N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide
CID 138751250
2-[3-(2-fluoropropan-2-yl)phenyl]propan-1-imine
CID 123187659
1-(oxan-2-yl)-1-phenylethanol
CID 102596007
N-ethyl-3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 65166820
bis(3-methoxyphenyl)-(oxolan-2-yl)methanol
CID 102218683
N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine
CID 170061690
2-(oxolan-2-ylmethylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
CID 119686315
N-[6-bicyclo[3.1.0]hexanyl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 115850627
trichloro-[1-[3-(trifluoromethyl)phenyl]ethyl]silane
CID 22373348

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium (CID 174094512) is tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium is CC(C=N[S+]([O-])C(C)(C)C)c1cccc(C(F)(F)C2CCCO2)c1.
What is the InChIKey of tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium?
The InChIKey is GAURHXPTAXIEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO2S/c1-13(12-21-24(22)17(2,3)4)14-7-5-8-15(11-14)18(19,20)16-9-6-10-23-16/h5,7-8,11-13,16H,6,9-10H2,1-4H3.
What are the key properties of tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium?
tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium has a molecular weight of 357.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3-[difluoro(oxolan-2-yl)methyl]phenyl]propylideneamino]-oxidosulfanium is sourced from PubChem (CID 174094512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).