tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium

C20H35ClFNO3SSi — CID 173152790

IUPACtert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@](C)(c1cc(F)cc(Cl)c1)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35ClFNO3SSi/c1-18(2,3)27(25)23-20(7,14-10-15(21)12-16(22)11-14)17(13-24)26-28(8,9)19(4,5)6/h10-12,17,23-24H,13H2,1-9H3/t17-,20+,27?/m1/s1
InChIKeyKQJLBHDOEUNFQP-GYAZLVIPSA-N
MW452.11 g/mol
LogP5.13
Rot. Bonds7

About tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium

tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium (PubChem CID 173152790) has the molecular formula C20H35ClFNO3SSi and a molecular weight of 452.11 g/mol. Its IUPAC name is tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium
PubChem CID173152790
Molecular FormulaC20H35ClFNO3SSi
Molecular Weight452.11 g/mol
Exact Mass451.18
IUPAC Nametert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@](C)(c1cc(F)cc(Cl)c1)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35ClFNO3SSi/c1-18(2,3)27(25)23-20(7,14-10-15(21)12-16(22)11-14)17(13-24)26-28(8,9)19(4,5)6/h10-12,17,23-24H,13H2,1-9H3/t17-,20+,27?/m1/s1
InChIKeyKQJLBHDOEUNFQP-GYAZLVIPSA-N
XLogP5.13
TPSA64.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.11
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium (CID 173152790) is tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@](C)(c1cc(F)cc(Cl)c1)[C@@H](CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
The InChIKey is KQJLBHDOEUNFQP-GYAZLVIPSA-N. The full InChI is InChI=1S/C20H35ClFNO3SSi/c1-18(2,3)27(25)23-20(7,14-10-15(21)12-16(22)11-14)17(13-24)26-28(8,9)19(4,5)6/h10-12,17,23-24H,13H2,1-9H3/t17-,20+,27?/m1/s1.
What are the key properties of tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium has a molecular weight of 452.11 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]amino]-oxidosulfanium is sourced from PubChem (CID 173152790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).