S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate

C26H25NO2S — CID 10645528

IUPACS-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate
SMILESCC(=O)SC1(c2ccccc2)N(C(=O)C(c2ccccc2)c2ccccc2)C1(C)C
InChIInChI=1S/C26H25NO2S/c1-19(28)30-26(22-17-11-6-12-18-22)25(2,3)27(26)24(29)23(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-18,23H,1-3H3
InChIKeyKPRZLILTYPPTJF-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.57
Rot. Bonds5

About S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate

S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate (PubChem CID 10645528) has the molecular formula C26H25NO2S and a molecular weight of 415.56 g/mol. Its IUPAC name is S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate
PubChem CID10645528
Molecular FormulaC26H25NO2S
Molecular Weight415.56 g/mol
Exact Mass415.16
IUPAC NameS-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate
SMILESCC(=O)SC1(c2ccccc2)N(C(=O)C(c2ccccc2)c2ccccc2)C1(C)C
InChIInChI=1S/C26H25NO2S/c1-19(28)30-26(22-17-11-6-12-18-22)25(2,3)27(26)24(29)23(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-18,23H,1-3H3
InChIKeyKPRZLILTYPPTJF-UHFFFAOYSA-N
XLogP5.57
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone
CID 11795706
1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256443
(3R)-1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695120
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
1-(4,4-dimethoxypiperidin-1-yl)-2,2-diphenylethanone
CID 84579916
1-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-diphenylethanone
CID 143894081
2,2-diphenyl-1-trimethylsilylethanone
CID 15905987
N,N-dimethyl-2,2-diphenylacetamide
CID 19693860
1-iodo-1-phenylpropan-2-one
CID 11322912
1-phenyl-1-(4-phenylphenyl)propan-2-one
CID 156769575
1-(4-ethylpiperazin-1-yl)-2,2-diphenylethanone
CID 2303179
methyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 110818280

Frequently Asked Questions

What is the IUPAC name of S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate?
The IUPAC name of S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate (CID 10645528) is S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate.
What is the SMILES notation for S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate?
The canonical SMILES for S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate is CC(=O)SC1(c2ccccc2)N(C(=O)C(c2ccccc2)c2ccccc2)C1(C)C.
What is the InChIKey of S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate?
The InChIKey is KPRZLILTYPPTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2S/c1-19(28)30-26(22-17-11-6-12-18-22)25(2,3)27(26)24(29)23(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-18,23H,1-3H3.
What are the key properties of S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate?
S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate has a molecular weight of 415.56 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate is sourced from PubChem (CID 10645528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).