(2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine

C12H23NO2S — CID 101396855

IUPAC(2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine
SMILESCC(C)(C)S(=O)(=O)N1C[C@@H]1C1CCCCC1
InChIInChI=1S/C12H23NO2S/c1-12(2,3)16(14,15)13-9-11(13)10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3/t11-,13?/m1/s1
InChIKeyOHEDZJQBOUXRAW-JTDNENJMSA-N
MW245.39 g/mol
LogP2.38
Rot. Bonds2

About (2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine

(2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine (PubChem CID 101396855) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is (2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine.

Molecular Properties

Compound Name(2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine
PubChem CID101396855
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name(2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine
SMILESCC(C)(C)S(=O)(=O)N1C[C@@H]1C1CCCCC1
InChIInChI=1S/C12H23NO2S/c1-12(2,3)16(14,15)13-9-11(13)10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3/t11-,13?/m1/s1
InChIKeyOHEDZJQBOUXRAW-JTDNENJMSA-N
XLogP2.38
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine?
The IUPAC name of (2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine (CID 101396855) is (2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine.
What is the SMILES notation for (2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine?
The canonical SMILES for (2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine is CC(C)(C)S(=O)(=O)N1C[C@@H]1C1CCCCC1.
What is the InChIKey of (2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine?
The InChIKey is OHEDZJQBOUXRAW-JTDNENJMSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-12(2,3)16(14,15)13-9-11(13)10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3/t11-,13?/m1/s1.
What are the key properties of (2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine?
(2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine has a molecular weight of 245.39 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butylsulfonyl-2-cyclohexylaziridine is sourced from PubChem (CID 101396855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).