[(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium

C9H17NO2S — CID 174092314

IUPAC[(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium
SMILESCC(=O)[C@H]1[C@@H](C)N1[S+]([O-])C(C)(C)C
InChIInChI=1S/C9H17NO2S/c1-6-8(7(2)11)10(6)13(12)9(3,4)5/h6,8H,1-5H3/t6-,8-,10?,13?/m1/s1
InChIKeySGKVOQCJYJFLCT-VUKVJFTISA-N
MW203.31 g/mol
LogP1.11
Rot. Bonds2

About [(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium

[(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium (PubChem CID 174092314) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is [(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium
PubChem CID174092314
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name[(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium
SMILESCC(=O)[C@H]1[C@@H](C)N1[S+]([O-])C(C)(C)C
InChIInChI=1S/C9H17NO2S/c1-6-8(7(2)11)10(6)13(12)9(3,4)5/h6,8H,1-5H3/t6-,8-,10?,13?/m1/s1
InChIKeySGKVOQCJYJFLCT-VUKVJFTISA-N
XLogP1.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium?
The IUPAC name of [(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium (CID 174092314) is [(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium?
The canonical SMILES for [(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium is CC(=O)[C@H]1[C@@H](C)N1[S+]([O-])C(C)(C)C.
What is the InChIKey of [(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium?
The InChIKey is SGKVOQCJYJFLCT-VUKVJFTISA-N. The full InChI is InChI=1S/C9H17NO2S/c1-6-8(7(2)11)10(6)13(12)9(3,4)5/h6,8H,1-5H3/t6-,8-,10?,13?/m1/s1.
What are the key properties of [(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium?
[(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium has a molecular weight of 203.31 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-acetyl-3-methylaziridin-1-yl]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174092314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).