N-(2-ethylsulfanylphenyl)but-3-enamide

C12H15NOS — CID 162691877

IUPACN-(2-ethylsulfanylphenyl)but-3-enamide
SMILESC=CCC(=O)Nc1ccccc1SCC
InChIInChI=1S/C12H15NOS/c1-3-7-12(14)13-10-8-5-6-9-11(10)15-4-2/h3,5-6,8-9H,1,4,7H2,2H3,(H,13,14)
InChIKeyCDFCFXMDCZXBHE-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.31
Rot. Bonds5

About N-(2-ethylsulfanylphenyl)but-3-enamide

N-(2-ethylsulfanylphenyl)but-3-enamide (PubChem CID 162691877) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is N-(2-ethylsulfanylphenyl)but-3-enamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylphenyl)but-3-enamide
PubChem CID162691877
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC NameN-(2-ethylsulfanylphenyl)but-3-enamide
SMILESC=CCC(=O)Nc1ccccc1SCC
InChIInChI=1S/C12H15NOS/c1-3-7-12(14)13-10-8-5-6-9-11(10)15-4-2/h3,5-6,8-9H,1,4,7H2,2H3,(H,13,14)
InChIKeyCDFCFXMDCZXBHE-UHFFFAOYSA-N
XLogP3.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylphenyl)but-3-enamide?
The IUPAC name of N-(2-ethylsulfanylphenyl)but-3-enamide (CID 162691877) is N-(2-ethylsulfanylphenyl)but-3-enamide.
What is the SMILES notation for N-(2-ethylsulfanylphenyl)but-3-enamide?
The canonical SMILES for N-(2-ethylsulfanylphenyl)but-3-enamide is C=CCC(=O)Nc1ccccc1SCC.
What is the InChIKey of N-(2-ethylsulfanylphenyl)but-3-enamide?
The InChIKey is CDFCFXMDCZXBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-7-12(14)13-10-8-5-6-9-11(10)15-4-2/h3,5-6,8-9H,1,4,7H2,2H3,(H,13,14).
What are the key properties of N-(2-ethylsulfanylphenyl)but-3-enamide?
N-(2-ethylsulfanylphenyl)but-3-enamide has a molecular weight of 221.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylphenyl)but-3-enamide is sourced from PubChem (CID 162691877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).