tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium

C19H20F3NO2S2 — CID 175543575

IUPACtert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1ccc(C(F)(F)F)c(S)c1-c1ccccc1C=O
InChIInChI=1S/C19H20F3NO2S2/c1-18(2,3)27(25)23-10-12-8-9-15(19(20,21)22)17(26)16(12)14-7-5-4-6-13(14)11-24/h4-9,11,23,26H,10H2,1-3H3
InChIKeyBDWFIUWDAFQGSP-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium

tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium (PubChem CID 175543575) has the molecular formula C19H20F3NO2S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium
PubChem CID175543575
Molecular FormulaC19H20F3NO2S2
Molecular Weight415.50 g/mol
Exact Mass415.09
IUPAC Nametert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1ccc(C(F)(F)F)c(S)c1-c1ccccc1C=O
InChIInChI=1S/C19H20F3NO2S2/c1-18(2,3)27(25)23-10-12-8-9-15(19(20,21)22)17(26)16(12)14-7-5-4-6-13(14)11-24/h4-9,11,23,26H,10H2,1-3H3
InChIKeyBDWFIUWDAFQGSP-UHFFFAOYSA-N
XLogP5.03
TPSA52.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium (CID 175543575) is tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium is CC(C)(C)[S+]([O-])NCc1ccc(C(F)(F)F)c(S)c1-c1ccccc1C=O.
What is the InChIKey of tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium?
The InChIKey is BDWFIUWDAFQGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2S2/c1-18(2,3)27(25)23-10-12-8-9-15(19(20,21)22)17(26)16(12)14-7-5-4-6-13(14)11-24/h4-9,11,23,26H,10H2,1-3H3.
What are the key properties of tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium?
tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium has a molecular weight of 415.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium is sourced from PubChem (CID 175543575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).