S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate

C15H16N2OS — CID 170480845

IUPACS-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H16N2OS/c1-13(18)19-10-6-5-7-14-11-16-17(12-14)15-8-3-2-4-9-15/h2-5,7-9,11-12H,6,10H2,1H3
InChIKeyNHSMWOYPBWUQRY-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.56
Rot. Bonds5

About S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate

S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate (PubChem CID 170480845) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate
PubChem CID170480845
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC NameS-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H16N2OS/c1-13(18)19-10-6-5-7-14-11-16-17(12-14)15-8-3-2-4-9-15/h2-5,7-9,11-12H,6,10H2,1H3
InChIKeyNHSMWOYPBWUQRY-UHFFFAOYSA-N
XLogP3.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate (CID 170480845) is S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate?
The InChIKey is NHSMWOYPBWUQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-13(18)19-10-6-5-7-14-11-16-17(12-14)15-8-3-2-4-9-15/h2-5,7-9,11-12H,6,10H2,1H3.
What are the key properties of S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate?
S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate has a molecular weight of 272.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(1-phenylpyrazol-4-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).