tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium

C18H21NO2S2 — CID 175543496

IUPACtert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1cccc(S)c1-c1ccccc1C=O
InChIInChI=1S/C18H21NO2S2/c1-18(2,3)23(21)19-11-13-8-6-10-16(22)17(13)15-9-5-4-7-14(15)12-20/h4-10,12,19,22H,11H2,1-3H3
InChIKeyDZTIIWHTOUGCCL-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium

tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium (PubChem CID 175543496) has the molecular formula C18H21NO2S2 and a molecular weight of 347.50 g/mol. Its IUPAC name is tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium
PubChem CID175543496
Molecular FormulaC18H21NO2S2
Molecular Weight347.50 g/mol
Exact Mass347.10
IUPAC Nametert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1cccc(S)c1-c1ccccc1C=O
InChIInChI=1S/C18H21NO2S2/c1-18(2,3)23(21)19-11-13-8-6-10-16(22)17(13)15-9-5-4-7-14(15)12-20/h4-10,12,19,22H,11H2,1-3H3
InChIKeyDZTIIWHTOUGCCL-UHFFFAOYSA-N
XLogP4.01
TPSA52.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.01
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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Related Compounds

N-[[2-(2-formylphenyl)sulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129079066
N-[[5-fluoro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129079312
N-[[3-fluoro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129079377
N-[[2-fluoro-6-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129079516
Tert-butyl-[[2-(2-formylphenyl)-3-sulfanyl-4-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium
CID 175543575
N-[[2-(2-formylphenyl)phenyl]methyl]methanesulfonamide
CID 138981279
2-[2-(Aminomethyl)-5-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde
CID 154015394
2-[2-(Aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde
CID 154015395
4-[[(2,3,5,6-Tetramethylphenyl)sulfonylamino]methyl]benzamide
CID 4780275
N-benzyl-3-formyl-benzenesulfonamide
CID 10636117
4-formyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 21899208
2-[(2-Carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide
CID 54485166

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium (CID 175543496) is tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium is CC(C)(C)[S+]([O-])NCc1cccc(S)c1-c1ccccc1C=O.
What is the InChIKey of tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium?
The InChIKey is DZTIIWHTOUGCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S2/c1-18(2,3)23(21)19-11-13-8-6-10-16(22)17(13)15-9-5-4-7-14(15)12-20/h4-10,12,19,22H,11H2,1-3H3.
What are the key properties of tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium?
tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium has a molecular weight of 347.50 g/mol, XLogP of 4.01, 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-sulfanylphenyl]methylamino]-oxidosulfanium is sourced from PubChem (CID 175543496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).