2-(1H-pyrazol-4-yl)ethanethiol

C5H8N2S — CID 130569311

IUPAC2-(1H-pyrazol-4-yl)ethanethiol
SMILESSCCc1cn[nH]c1
InChIInChI=1S/C5H8N2S/c8-2-1-5-3-6-7-4-5/h3-4,8H,1-2H2,(H,6,7)
InChIKeyTXEZMFSTOGCIKR-UHFFFAOYSA-N
MW128.20 g/mol
LogP0.88
Rot. Bonds2

About 2-(1H-pyrazol-4-yl)ethanethiol

2-(1H-pyrazol-4-yl)ethanethiol (PubChem CID 130569311) has the molecular formula C5H8N2S and a molecular weight of 128.20 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-yl)ethanethiol.

Molecular Properties

Compound Name2-(1H-pyrazol-4-yl)ethanethiol
PubChem CID130569311
Molecular FormulaC5H8N2S
Molecular Weight128.20 g/mol
Exact Mass128.04
IUPAC Name2-(1H-pyrazol-4-yl)ethanethiol
SMILESSCCc1cn[nH]c1
InChIInChI=1S/C5H8N2S/c8-2-1-5-3-6-7-4-5/h3-4,8H,1-2H2,(H,6,7)
InChIKeyTXEZMFSTOGCIKR-UHFFFAOYSA-N
XLogP0.88
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-yl)ethanethiol?
The IUPAC name of 2-(1H-pyrazol-4-yl)ethanethiol (CID 130569311) is 2-(1H-pyrazol-4-yl)ethanethiol.
What is the SMILES notation for 2-(1H-pyrazol-4-yl)ethanethiol?
The canonical SMILES for 2-(1H-pyrazol-4-yl)ethanethiol is SCCc1cn[nH]c1.
What is the InChIKey of 2-(1H-pyrazol-4-yl)ethanethiol?
The InChIKey is TXEZMFSTOGCIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S/c8-2-1-5-3-6-7-4-5/h3-4,8H,1-2H2,(H,6,7).
What are the key properties of 2-(1H-pyrazol-4-yl)ethanethiol?
2-(1H-pyrazol-4-yl)ethanethiol has a molecular weight of 128.20 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-yl)ethanethiol is sourced from PubChem (CID 130569311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).