2-trityloxyiminoethanethioic S-acid

C21H17NO2S — CID 87515774

IUPAC2-trityloxyiminoethanethioic S-acid
SMILESO=C(S)C=NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO2S/c23-20(25)16-22-24-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H,23,25)
InChIKeyAVXBTAJVLJPLEN-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.44
Rot. Bonds6

About 2-trityloxyiminoethanethioic S-acid

2-trityloxyiminoethanethioic S-acid (PubChem CID 87515774) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-trityloxyiminoethanethioic S-acid.

Molecular Properties

Compound Name2-trityloxyiminoethanethioic S-acid
PubChem CID87515774
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name2-trityloxyiminoethanethioic S-acid
SMILESO=C(S)C=NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO2S/c23-20(25)16-22-24-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H,23,25)
InChIKeyAVXBTAJVLJPLEN-UHFFFAOYSA-N
XLogP4.44
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(E)-1-phenyl-N-trityloxymethanimine
CID 5382595
ditrityl but-2-enedioate
CID 54115376
3-(4-fluorophenyl)-N-trityloxypropan-1-imine
CID 163288846
(6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154451772
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioic S-acid
CID 19043530
N'-trityloxyethanimidamide
CID 5477852
N-[diphenyl-(4-phenylphenyl)methoxy]-1,1-diphenylmethanimine
CID 175230135
2,6-ditrityloxybenzoic acid
CID 15529742
N'-trityloxyethanimidamide;hydrochloride
CID 54600706
2-hydroxy-2-phenylpropanebis(thioic S-acid)
CID 54385929
(4-fluorophenyl)-[2-(hydroxymethyl)-4-(trityloxyiminomethyl)phenyl]methanone
CID 85327020
3-hydroxy-5-trityloxypentanal
CID 85379091

Frequently Asked Questions

What is the IUPAC name of 2-trityloxyiminoethanethioic S-acid?
The IUPAC name of 2-trityloxyiminoethanethioic S-acid (CID 87515774) is 2-trityloxyiminoethanethioic S-acid.
What is the SMILES notation for 2-trityloxyiminoethanethioic S-acid?
The canonical SMILES for 2-trityloxyiminoethanethioic S-acid is O=C(S)C=NOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-trityloxyiminoethanethioic S-acid?
The InChIKey is AVXBTAJVLJPLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c23-20(25)16-22-24-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H,23,25).
What are the key properties of 2-trityloxyiminoethanethioic S-acid?
2-trityloxyiminoethanethioic S-acid has a molecular weight of 347.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trityloxyiminoethanethioic S-acid is sourced from PubChem (CID 87515774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).