tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium

C18H31F2NO2SSi — CID 174146305

IUPACtert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](CO[Si](C)(C)C(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C18H31F2NO2SSi/c1-17(2,3)24(22)21-16(12-23-25(7,8)18(4,5)6)13-9-14(19)11-15(20)10-13/h9-11,16,21H,12H2,1-8H3/t16-,24?/m1/s1
InChIKeyFWQLYVIAJABMIN-YAOANENCSA-N
MW391.60 g/mol
LogP5.08
Rot. Bonds6

About tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium (PubChem CID 174146305) has the molecular formula C18H31F2NO2SSi and a molecular weight of 391.60 g/mol. Its IUPAC name is tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium
PubChem CID174146305
Molecular FormulaC18H31F2NO2SSi
Molecular Weight391.60 g/mol
Exact Mass391.18
IUPAC Nametert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](CO[Si](C)(C)C(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C18H31F2NO2SSi/c1-17(2,3)24(22)21-16(12-23-25(7,8)18(4,5)6)13-9-14(19)11-15(20)10-13/h9-11,16,21H,12H2,1-8H3/t16-,24?/m1/s1
InChIKeyFWQLYVIAJABMIN-YAOANENCSA-N
XLogP5.08
TPSA44.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium with MolForge

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Launch Full Analysis

Related Compounds

(S)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 170592987
tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium
CID 173465523
tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium
CID 173025834
[[(3R,5R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhexan-3-yl]amino]-tert-butyl-oxidosulfanium
CID 175296178
tert-butyl-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]amino]-oxidosulfanium
CID 175168614
tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoro-1-pyridin-2-ylpropan-2-yl]amino]-oxidosulfanium
CID 175130327
N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 67033403
tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium
CID 175858012
[[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium
CID 174137045
3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorothiophen-2-yl)propan-1-ol
CID 170902826
tert-butyl-[(2S)-2-fluoropropoxy]-dimethylsilane
CID 141238974
[1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium
CID 175080777

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium (CID 174146305) is tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@H](CO[Si](C)(C)C(C)(C)C)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium?
The InChIKey is FWQLYVIAJABMIN-YAOANENCSA-N. The full InChI is InChI=1S/C18H31F2NO2SSi/c1-17(2,3)24(22)21-16(12-23-25(7,8)18(4,5)6)13-9-14(19)11-15(20)10-13/h9-11,16,21H,12H2,1-8H3/t16-,24?/m1/s1.
What are the key properties of tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium has a molecular weight of 391.60 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174146305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).