(1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium

C12H16NOS+ — CID 159935679

IUPAC(1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium
SMILESC=CC(C(N)=O)[S+](C)Cc1ccccc1
InChIInChI=1S/C12H15NOS/c1-3-11(12(13)14)15(2)9-10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3,(H-,13,14)/p+1
InChIKeyDKWMBLDXLOUBMW-UHFFFAOYSA-O
MW222.33 g/mol
LogP1.47
Rot. Bonds5

About (1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium

(1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium (PubChem CID 159935679) has the molecular formula C12H16NOS+ and a molecular weight of 222.33 g/mol. Its IUPAC name is (1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium.

Molecular Properties

Compound Name(1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium
PubChem CID159935679
Molecular FormulaC12H16NOS+
Molecular Weight222.33 g/mol
Exact Mass222.09
IUPAC Name(1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium
SMILESC=CC(C(N)=O)[S+](C)Cc1ccccc1
InChIInChI=1S/C12H15NOS/c1-3-11(12(13)14)15(2)9-10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3,(H-,13,14)/p+1
InChIKeyDKWMBLDXLOUBMW-UHFFFAOYSA-O
XLogP1.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium?
The IUPAC name of (1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium (CID 159935679) is (1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium.
What is the SMILES notation for (1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium?
The canonical SMILES for (1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium is C=CC(C(N)=O)[S+](C)Cc1ccccc1.
What is the InChIKey of (1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium?
The InChIKey is DKWMBLDXLOUBMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15NOS/c1-3-11(12(13)14)15(2)9-10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3,(H-,13,14)/p+1.
What are the key properties of (1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium?
(1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium has a molecular weight of 222.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxobut-3-en-2-yl)-benzyl-methylsulfanium is sourced from PubChem (CID 159935679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).