N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride

C5H11ClN2OS — CID 146082076

IUPACN-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride
SMILESCl.[H]N=S(C)(=O)NCCC#C
InChIInChI=1S/C5H10N2OS.ClH/c1-3-4-5-7-9(2,6)8;/h1H,4-5H2,2H3,(H2,6,7,8);1H
InChIKeyDXMUKAJYUCSGDY-UHFFFAOYSA-N
MW182.68 g/mol
LogP0.61
Rot. Bonds3

About N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride

N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride (PubChem CID 146082076) has the molecular formula C5H11ClN2OS and a molecular weight of 182.68 g/mol. Its IUPAC name is N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride
PubChem CID146082076
Molecular FormulaC5H11ClN2OS
Molecular Weight182.68 g/mol
Exact Mass182.03
IUPAC NameN-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride
SMILESCl.[H]N=S(C)(=O)NCCC#C
InChIInChI=1S/C5H10N2OS.ClH/c1-3-4-5-7-9(2,6)8;/h1H,4-5H2,2H3,(H2,6,7,8);1H
InChIKeyDXMUKAJYUCSGDY-UHFFFAOYSA-N
XLogP0.61
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.68
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride?
The IUPAC name of N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride (CID 146082076) is N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride.
What is the SMILES notation for N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride?
The canonical SMILES for N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride is Cl.[H]N=S(C)(=O)NCCC#C.
What is the InChIKey of N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride?
The InChIKey is DXMUKAJYUCSGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2OS.ClH/c1-3-4-5-7-9(2,6)8;/h1H,4-5H2,2H3,(H2,6,7,8);1H.
What are the key properties of N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride?
N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride has a molecular weight of 182.68 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylsulfonimidoyl)but-3-yn-1-amine;hydrochloride is sourced from PubChem (CID 146082076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).