2-but-3-yn-2-ylsulfinylethanamine

C6H11NOS — CID 58684337

IUPAC2-but-3-yn-2-ylsulfinylethanamine
SMILESC#CC(C)S(=O)CCN
InChIInChI=1S/C6H11NOS/c1-3-6(2)9(8)5-4-7/h1,6H,4-5,7H2,2H3
InChIKeyIVGQZLKNMPXAGS-UHFFFAOYSA-N
MW145.23 g/mol
LogP-0.28
Rot. Bonds3

About 2-but-3-yn-2-ylsulfinylethanamine

2-but-3-yn-2-ylsulfinylethanamine (PubChem CID 58684337) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 2-but-3-yn-2-ylsulfinylethanamine.

Molecular Properties

Compound Name2-but-3-yn-2-ylsulfinylethanamine
PubChem CID58684337
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name2-but-3-yn-2-ylsulfinylethanamine
SMILESC#CC(C)S(=O)CCN
InChIInChI=1S/C6H11NOS/c1-3-6(2)9(8)5-4-7/h1,6H,4-5,7H2,2H3
InChIKeyIVGQZLKNMPXAGS-UHFFFAOYSA-N
XLogP-0.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-ylsulfinylethanamine?
The IUPAC name of 2-but-3-yn-2-ylsulfinylethanamine (CID 58684337) is 2-but-3-yn-2-ylsulfinylethanamine.
What is the SMILES notation for 2-but-3-yn-2-ylsulfinylethanamine?
The canonical SMILES for 2-but-3-yn-2-ylsulfinylethanamine is C#CC(C)S(=O)CCN.
What is the InChIKey of 2-but-3-yn-2-ylsulfinylethanamine?
The InChIKey is IVGQZLKNMPXAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-3-6(2)9(8)5-4-7/h1,6H,4-5,7H2,2H3.
What are the key properties of 2-but-3-yn-2-ylsulfinylethanamine?
2-but-3-yn-2-ylsulfinylethanamine has a molecular weight of 145.23 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-ylsulfinylethanamine is sourced from PubChem (CID 58684337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).