1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium

C12H22NOS+ — CID 123140081

IUPAC1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium
SMILESCCC#CC(C)[N+]1(S(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H22NOS/c1-6-7-8-11(2)13(9-10-13)15(14)12(3,4)5/h11H,6,9-10H2,1-5H3/q+1
InChIKeyDPQFNTLZOBQKQS-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.08
Rot. Bonds2

About 1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium

1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium (PubChem CID 123140081) has the molecular formula C12H22NOS+ and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium.

Molecular Properties

Compound Name1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium
PubChem CID123140081
Molecular FormulaC12H22NOS+
Molecular Weight228.38 g/mol
Exact Mass228.14
IUPAC Name1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium
SMILESCCC#CC(C)[N+]1(S(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H22NOS/c1-6-7-8-11(2)13(9-10-13)15(14)12(3,4)5/h11H,6,9-10H2,1-5H3/q+1
InChIKeyDPQFNTLZOBQKQS-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'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 1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium?
The IUPAC name of 1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium (CID 123140081) is 1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium.
What is the SMILES notation for 1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium?
The canonical SMILES for 1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium is CCC#CC(C)[N+]1(S(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium?
The InChIKey is DPQFNTLZOBQKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NOS/c1-6-7-8-11(2)13(9-10-13)15(14)12(3,4)5/h11H,6,9-10H2,1-5H3/q+1.
What are the key properties of 1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium?
1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium has a molecular weight of 228.38 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium is sourced from PubChem (CID 123140081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).