4-amino-4-methylsulfanylbut-3-en-2-one

C5H9NOS — CID 2843838

IUPAC4-amino-4-methylsulfanylbut-3-en-2-one
SMILESCSC(N)=CC(C)=O
InChIInChI=1S/C5H9NOS/c1-4(7)3-5(6)8-2/h3H,6H2,1-2H3
InChIKeyLTQUAJUKSJDWEF-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.74
Rot. Bonds2

About 4-amino-4-methylsulfanylbut-3-en-2-one

4-amino-4-methylsulfanylbut-3-en-2-one (PubChem CID 2843838) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 4-amino-4-methylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name4-amino-4-methylsulfanylbut-3-en-2-one
PubChem CID2843838
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name4-amino-4-methylsulfanylbut-3-en-2-one
SMILESCSC(N)=CC(C)=O
InChIInChI=1S/C5H9NOS/c1-4(7)3-5(6)8-2/h3H,6H2,1-2H3
InChIKeyLTQUAJUKSJDWEF-UHFFFAOYSA-N
XLogP0.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methylsulfanylbut-3-en-2-one?
The IUPAC name of 4-amino-4-methylsulfanylbut-3-en-2-one (CID 2843838) is 4-amino-4-methylsulfanylbut-3-en-2-one.
What is the SMILES notation for 4-amino-4-methylsulfanylbut-3-en-2-one?
The canonical SMILES for 4-amino-4-methylsulfanylbut-3-en-2-one is CSC(N)=CC(C)=O.
What is the InChIKey of 4-amino-4-methylsulfanylbut-3-en-2-one?
The InChIKey is LTQUAJUKSJDWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-4(7)3-5(6)8-2/h3H,6H2,1-2H3.
What are the key properties of 4-amino-4-methylsulfanylbut-3-en-2-one?
4-amino-4-methylsulfanylbut-3-en-2-one has a molecular weight of 131.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methylsulfanylbut-3-en-2-one is sourced from PubChem (CID 2843838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).