(E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide

C12H15NO2S — CID 21445131

IUPAC(E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide
SMILESCO/C(C)=C(/SC)C(=O)Nc1ccccc1
InChIInChI=1S/C12H15NO2S/c1-9(15-2)11(16-3)12(14)13-10-7-5-4-6-8-10/h4-8H,1-3H3,(H,13,14)/b11-9+
InChIKeyKRFFUZXTWMVGDE-PKNBQFBNSA-N
MW237.32 g/mol
LogP2.87
Rot. Bonds4

About (E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide

(E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide (PubChem CID 21445131) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide
PubChem CID21445131
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide
SMILESCO/C(C)=C(/SC)C(=O)Nc1ccccc1
InChIInChI=1S/C12H15NO2S/c1-9(15-2)11(16-3)12(14)13-10-7-5-4-6-8-10/h4-8H,1-3H3,(H,13,14)/b11-9+
InChIKeyKRFFUZXTWMVGDE-PKNBQFBNSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide?
The IUPAC name of (E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide (CID 21445131) is (E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide.
What is the SMILES notation for (E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide?
The canonical SMILES for (E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide is CO/C(C)=C(/SC)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide?
The InChIKey is KRFFUZXTWMVGDE-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(15-2)11(16-3)12(14)13-10-7-5-4-6-8-10/h4-8H,1-3H3,(H,13,14)/b11-9+.
What are the key properties of (E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide?
(E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide has a molecular weight of 237.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide is sourced from PubChem (CID 21445131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).