tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium

C19H19ClF3NO2S2 — CID 175543559

IUPACtert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1cc(Cl)c(S)c(C(F)(F)F)c1-c1ccccc1C=O
InChIInChI=1S/C19H19ClF3NO2S2/c1-18(2,3)28(26)24-9-12-8-14(20)17(27)16(19(21,22)23)15(12)13-7-5-4-6-11(13)10-25/h4-8,10,24,27H,9H2,1-3H3
InChIKeyWKQPJKIVXYJMJR-UHFFFAOYSA-N
MW449.95 g/mol
LogP5.68
Rot. Bonds5

About tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium

tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium (PubChem CID 175543559) has the molecular formula C19H19ClF3NO2S2 and a molecular weight of 449.95 g/mol. Its IUPAC name is tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium
PubChem CID175543559
Molecular FormulaC19H19ClF3NO2S2
Molecular Weight449.95 g/mol
Exact Mass449.05
IUPAC Nametert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1cc(Cl)c(S)c(C(F)(F)F)c1-c1ccccc1C=O
InChIInChI=1S/C19H19ClF3NO2S2/c1-18(2,3)28(26)24-9-12-8-14(20)17(27)16(19(21,22)23)15(12)13-7-5-4-6-11(13)10-25/h4-8,10,24,27H,9H2,1-3H3
InChIKeyWKQPJKIVXYJMJR-UHFFFAOYSA-N
XLogP5.68
TPSA52.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.95
LogP ≤ 55.68
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-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium (CID 175543559) is tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium is CC(C)(C)[S+]([O-])NCc1cc(Cl)c(S)c(C(F)(F)F)c1-c1ccccc1C=O.
What is the InChIKey of tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium?
The InChIKey is WKQPJKIVXYJMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO2S2/c1-18(2,3)28(26)24-9-12-8-14(20)17(27)16(19(21,22)23)15(12)13-7-5-4-6-11(13)10-25/h4-8,10,24,27H,9H2,1-3H3.
What are the key properties of tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium?
tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium has a molecular weight of 449.95 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium is sourced from PubChem (CID 175543559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).