(3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine

C14H21NOS — CID 102254705

IUPAC(3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine
SMILESCC1(C)[C@@H](c2ccccc2)N1S(=O)C(C)(C)C
InChIInChI=1S/C14H21NOS/c1-13(2,3)17(16)15-12(14(15,4)5)11-9-7-6-8-10-11/h6-10,12H,1-5H3/t12-,15?,17?/m1/s1
InChIKeyRUYGJVDGCIGWLG-OLJMKKDRSA-N
MW251.40 g/mol
LogP3.28
Rot. Bonds2

About (3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine

(3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine (PubChem CID 102254705) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is (3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine.

Molecular Properties

Compound Name(3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine
PubChem CID102254705
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC Name(3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine
SMILESCC1(C)[C@@H](c2ccccc2)N1S(=O)C(C)(C)C
InChIInChI=1S/C14H21NOS/c1-13(2,3)17(16)15-12(14(15,4)5)11-9-7-6-8-10-11/h6-10,12H,1-5H3/t12-,15?,17?/m1/s1
InChIKeyRUYGJVDGCIGWLG-OLJMKKDRSA-N
XLogP3.28
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine
CID 102254710
(3R)-1,2,2-trimethyl-3-phenylaziridine
CID 99770138
(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine
CID 135059647
(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpyrrolidine
CID 71059937
(2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpyrrolidine
CID 11242184
(2R,3S)-1-fluoro-2-methyl-2,3-diphenylaziridine
CID 12547279
2-(2,2-dimethyl-3-phenylaziridin-1-yl)isoindole-1,3-dione
CID 13275802
ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
CID 53495328
2-(3-oxo-1-phenyl-2-azaspiro[3.5]nonan-2-yl)-1-phenyl-2-azaspiro[3.5]nonan-3-one
CID 4267359
2-tert-butyl-3,3-dimethyl-4-phenyloxazetidine
CID 139903355
(3R,4S)-3-ethenyl-3-(2-hydroxypropan-2-yl)-1,4-diphenylazetidin-2-one
CID 101377404
(1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone
CID 602216

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine?
The IUPAC name of (3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine (CID 102254705) is (3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine.
What is the SMILES notation for (3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine?
The canonical SMILES for (3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine is CC1(C)[C@@H](c2ccccc2)N1S(=O)C(C)(C)C.
What is the InChIKey of (3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine?
The InChIKey is RUYGJVDGCIGWLG-OLJMKKDRSA-N. The full InChI is InChI=1S/C14H21NOS/c1-13(2,3)17(16)15-12(14(15,4)5)11-9-7-6-8-10-11/h6-10,12H,1-5H3/t12-,15?,17?/m1/s1.
What are the key properties of (3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine?
(3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine has a molecular weight of 251.40 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine is sourced from PubChem (CID 102254705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).