S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate

C12H18N2OS — CID 170479748

IUPACS-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnn(C(C)C)c1
InChIInChI=1S/C12H18N2OS/c1-10(2)14-9-12(8-13-14)6-4-5-7-16-11(3)15/h4,6,8-10H,5,7H2,1-3H3
InChIKeyPOILEUNYADEYGA-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.15
Rot. Bonds5

About S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate

S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate (PubChem CID 170479748) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate
PubChem CID170479748
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameS-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnn(C(C)C)c1
InChIInChI=1S/C12H18N2OS/c1-10(2)14-9-12(8-13-14)6-4-5-7-16-11(3)15/h4,6,8-10H,5,7H2,1-3H3
InChIKeyPOILEUNYADEYGA-UHFFFAOYSA-N
XLogP3.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.15
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-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate (CID 170479748) is S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cnn(C(C)C)c1.
What is the InChIKey of S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate?
The InChIKey is POILEUNYADEYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-10(2)14-9-12(8-13-14)6-4-5-7-16-11(3)15/h4,6,8-10H,5,7H2,1-3H3.
What are the key properties of S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate?
S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate has a molecular weight of 238.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(1-propan-2-ylpyrazol-4-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).