N-(methylsulfonimidoyl)but-3-en-1-amine

C5H12N2OS — CID 130382588

IUPACN-(methylsulfonimidoyl)but-3-en-1-amine
SMILES[H]N=S(C)(=O)NCCC=C
InChIInChI=1S/C5H12N2OS/c1-3-4-5-7-9(2,6)8/h3H,1,4-5H2,2H3,(H2,6,7,8)
InChIKeyMVTBPVOXCPTEFD-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.74
Rot. Bonds4

About N-(methylsulfonimidoyl)but-3-en-1-amine

N-(methylsulfonimidoyl)but-3-en-1-amine (PubChem CID 130382588) has the molecular formula C5H12N2OS and a molecular weight of 148.23 g/mol. Its IUPAC name is N-(methylsulfonimidoyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-(methylsulfonimidoyl)but-3-en-1-amine
PubChem CID130382588
Molecular FormulaC5H12N2OS
Molecular Weight148.23 g/mol
Exact Mass148.07
IUPAC NameN-(methylsulfonimidoyl)but-3-en-1-amine
SMILES[H]N=S(C)(=O)NCCC=C
InChIInChI=1S/C5H12N2OS/c1-3-4-5-7-9(2,6)8/h3H,1,4-5H2,2H3,(H2,6,7,8)
InChIKeyMVTBPVOXCPTEFD-UHFFFAOYSA-N
XLogP0.74
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(methylsulfonimidoyl)but-3-en-1-amine?
The IUPAC name of N-(methylsulfonimidoyl)but-3-en-1-amine (CID 130382588) is N-(methylsulfonimidoyl)but-3-en-1-amine.
What is the SMILES notation for N-(methylsulfonimidoyl)but-3-en-1-amine?
The canonical SMILES for N-(methylsulfonimidoyl)but-3-en-1-amine is [H]N=S(C)(=O)NCCC=C.
What is the InChIKey of N-(methylsulfonimidoyl)but-3-en-1-amine?
The InChIKey is MVTBPVOXCPTEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2OS/c1-3-4-5-7-9(2,6)8/h3H,1,4-5H2,2H3,(H2,6,7,8).
What are the key properties of N-(methylsulfonimidoyl)but-3-en-1-amine?
N-(methylsulfonimidoyl)but-3-en-1-amine has a molecular weight of 148.23 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylsulfonimidoyl)but-3-en-1-amine is sourced from PubChem (CID 130382588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).