(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine

C14H23NOS — CID 164683835

IUPAC(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine
SMILESC#C[C@@H]1[C@@H](C2CCCCC2)N1[S@](=O)C(C)(C)C
InChIInChI=1S/C14H23NOS/c1-5-12-13(11-9-7-6-8-10-11)15(12)17(16)14(2,3)4/h1,11-13H,6-10H2,2-4H3/t12-,13-,15?,17-/m1/s1
InChIKeyQXAODNVMZXHNEU-BPBCKMDWSA-N
MW253.41 g/mol
LogP2.71
Rot. Bonds2

About (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine

(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine (PubChem CID 164683835) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine.

Molecular Properties

Compound Name(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine
PubChem CID164683835
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine
SMILESC#C[C@@H]1[C@@H](C2CCCCC2)N1[S@](=O)C(C)(C)C
InChIInChI=1S/C14H23NOS/c1-5-12-13(11-9-7-6-8-10-11)15(12)17(16)14(2,3)4/h1,11-13H,6-10H2,2-4H3/t12-,13-,15?,17-/m1/s1
InChIKeyQXAODNVMZXHNEU-BPBCKMDWSA-N
XLogP2.71
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine?
The IUPAC name of (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine (CID 164683835) is (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine.
What is the SMILES notation for (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine?
The canonical SMILES for (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine is C#C[C@@H]1[C@@H](C2CCCCC2)N1[S@](=O)C(C)(C)C.
What is the InChIKey of (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine?
The InChIKey is QXAODNVMZXHNEU-BPBCKMDWSA-N. The full InChI is InChI=1S/C14H23NOS/c1-5-12-13(11-9-7-6-8-10-11)15(12)17(16)14(2,3)4/h1,11-13H,6-10H2,2-4H3/t12-,13-,15?,17-/m1/s1.
What are the key properties of (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine?
(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine has a molecular weight of 253.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-cyclohexyl-3-ethynylaziridine is sourced from PubChem (CID 164683835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).