S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate

C15H16N2OS — CID 170480842

IUPACS-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C15H16N2OS/c1-12(18)19-11-3-2-4-13-5-7-14(8-6-13)15-9-10-16-17-15/h2,4-10H,3,11H2,1H3,(H,16,17)
InChIKeyQRLKTGUNRZRJRO-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.76
Rot. Bonds5

About S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate

S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate (PubChem CID 170480842) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate
PubChem CID170480842
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC NameS-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C15H16N2OS/c1-12(18)19-11-3-2-4-13-5-7-14(8-6-13)15-9-10-16-17-15/h2,4-10H,3,11H2,1H3,(H,16,17)
InChIKeyQRLKTGUNRZRJRO-UHFFFAOYSA-N
XLogP3.76
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.76
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-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate (CID 170480842) is S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate?
The InChIKey is QRLKTGUNRZRJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-12(18)19-11-3-2-4-13-5-7-14(8-6-13)15-9-10-16-17-15/h2,4-10H,3,11H2,1H3,(H,16,17).
What are the key properties of S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate?
S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate has a molecular weight of 272.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).