1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone

C24H22ClNOS — CID 11795706

IUPAC1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone
SMILESCC1(C)N(C(=O)C(c2ccccc2)c2ccccc2)C1(S)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClNOS/c1-23(2)24(28,19-13-15-20(25)16-14-19)26(23)22(27)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21,28H,1-2H3
InChIKeyBCISKUOLXBWYGJ-UHFFFAOYSA-N
MW407.97 g/mol
LogP5.88
Rot. Bonds4

About 1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone

1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone (PubChem CID 11795706) has the molecular formula C24H22ClNOS and a molecular weight of 407.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone
PubChem CID11795706
Molecular FormulaC24H22ClNOS
Molecular Weight407.97 g/mol
Exact Mass407.11
IUPAC Name1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone
SMILESCC1(C)N(C(=O)C(c2ccccc2)c2ccccc2)C1(S)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClNOS/c1-23(2)24(28,19-13-15-20(25)16-14-19)26(23)22(27)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21,28H,1-2H3
InChIKeyBCISKUOLXBWYGJ-UHFFFAOYSA-N
XLogP5.88
TPSA20.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.97
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

S-[1-(2,2-diphenylacetyl)-3,3-dimethyl-2-phenylaziridin-2-yl] ethanethioate
CID 10645528
1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 5065522
(2R)-2-(4-chlorophenyl)-2-phenylacetic acid
CID 7009399
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2,2-diphenylethanone
CID 108533859
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749903
1-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-diphenylethanone
CID 143894081
1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256443
(3R)-1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695120
1-benzhydryl-3-(4-chlorophenyl)-2-methyl-2-methylsulfonylazetidin-3-ol
CID 57085935
5-(4-chlorophenyl)-3-(2-hydroxy-2-phenylethyl)-5-methylimidazolidine-2,4-dione
CID 17478863
(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate
CID 71517027
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,2-diphenylacetamide
CID 60575805

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone (CID 11795706) is 1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone is CC1(C)N(C(=O)C(c2ccccc2)c2ccccc2)C1(S)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone?
The InChIKey is BCISKUOLXBWYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNOS/c1-23(2)24(28,19-13-15-20(25)16-14-19)26(23)22(27)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21,28H,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone?
1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone has a molecular weight of 407.97 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 11795706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).