S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate

C13H15NO2S — CID 170480216

IUPACS-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H15NO2S/c1-10(15)17-9-3-2-4-11-5-7-12(8-6-11)13(14)16/h2,4-8H,3,9H2,1H3,(H2,14,16)
InChIKeyBWANIGKGAFQPCQ-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.47
Rot. Bonds5

About S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate

S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate (PubChem CID 170480216) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
PubChem CID170480216
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC NameS-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H15NO2S/c1-10(15)17-9-3-2-4-11-5-7-12(8-6-11)13(14)16/h2,4-8H,3,9H2,1H3,(H2,14,16)
InChIKeyBWANIGKGAFQPCQ-UHFFFAOYSA-N
XLogP2.47
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate (CID 170480216) is S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(C(N)=O)cc1.
What is the InChIKey of S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate?
The InChIKey is BWANIGKGAFQPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-10(15)17-9-3-2-4-11-5-7-12(8-6-11)13(14)16/h2,4-8H,3,9H2,1H3,(H2,14,16).
What are the key properties of S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate?
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate has a molecular weight of 249.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).