S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate

C9H14N2OS — CID 163412846

IUPACS-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate
SMILESCCc1cc(CSC(C)=O)nn1C
InChIInChI=1S/C9H14N2OS/c1-4-9-5-8(10-11(9)3)6-13-7(2)12/h5H,4,6H2,1-3H3
InChIKeyBSVIMUMRYXVNAB-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.76
Rot. Bonds3

About S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate

S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate (PubChem CID 163412846) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate
PubChem CID163412846
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC NameS-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate
SMILESCCc1cc(CSC(C)=O)nn1C
InChIInChI=1S/C9H14N2OS/c1-4-9-5-8(10-11(9)3)6-13-7(2)12/h5H,4,6H2,1-3H3
InChIKeyBSVIMUMRYXVNAB-UHFFFAOYSA-N
XLogP1.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate?
The IUPAC name of S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate (CID 163412846) is S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate?
The canonical SMILES for S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate is CCc1cc(CSC(C)=O)nn1C.
What is the InChIKey of S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate?
The InChIKey is BSVIMUMRYXVNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-4-9-5-8(10-11(9)3)6-13-7(2)12/h5H,4,6H2,1-3H3.
What are the key properties of S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate?
S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate has a molecular weight of 198.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate is sourced from PubChem (CID 163412846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).