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

C16H25NOS — CID 102254710

IUPAC(3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine
SMILESCCC1(CC)[C@@H](c2ccccc2)N1S(=O)C(C)(C)C
InChIInChI=1S/C16H25NOS/c1-6-16(7-2)14(13-11-9-8-10-12-13)17(16)19(18)15(3,4)5/h8-12,14H,6-7H2,1-5H3/t14-,17?,19?/m1/s1
InChIKeyJHBWGWUSEYJYRJ-ZCGYKAAXSA-N
MW279.45 g/mol
LogP4.06
Rot. Bonds4

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

(3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine (PubChem CID 102254710) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is (3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine.

Molecular Properties

Compound Name(3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine
PubChem CID102254710
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name(3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine
SMILESCCC1(CC)[C@@H](c2ccccc2)N1S(=O)C(C)(C)C
InChIInChI=1S/C16H25NOS/c1-6-16(7-2)14(13-11-9-8-10-12-13)17(16)19(18)15(3,4)5/h8-12,14H,6-7H2,1-5H3/t14-,17?,19?/m1/s1
InChIKeyJHBWGWUSEYJYRJ-ZCGYKAAXSA-N
XLogP4.06
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine?
The IUPAC name of (3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine (CID 102254710) is (3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine.
What is the SMILES notation for (3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine?
The canonical SMILES for (3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine is CCC1(CC)[C@@H](c2ccccc2)N1S(=O)C(C)(C)C.
What is the InChIKey of (3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine?
The InChIKey is JHBWGWUSEYJYRJ-ZCGYKAAXSA-N. The full InChI is InChI=1S/C16H25NOS/c1-6-16(7-2)14(13-11-9-8-10-12-13)17(16)19(18)15(3,4)5/h8-12,14H,6-7H2,1-5H3/t14-,17?,19?/m1/s1.
What are the key properties of (3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine?
(3R)-1-tert-butylsulfinyl-2,2-diethyl-3-phenylaziridine has a molecular weight of 279.45 g/mol, XLogP of 4.06, 4 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-diethyl-3-phenylaziridine is sourced from PubChem (CID 102254710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).