2-pyrazol-1-ylethanethiol

C5H8N2S — CID 23073039

IUPAC2-pyrazol-1-ylethanethiol
SMILESSCCn1cccn1
InChIInChI=1S/C5H8N2S/c8-5-4-7-3-1-2-6-7/h1-3,8H,4-5H2
InChIKeyDWLUCYMFCPJLGL-UHFFFAOYSA-N
MW128.20 g/mol
LogP0.81
Rot. Bonds2

About 2-pyrazol-1-ylethanethiol

2-pyrazol-1-ylethanethiol (PubChem CID 23073039) has the molecular formula C5H8N2S and a molecular weight of 128.20 g/mol. Its IUPAC name is 2-pyrazol-1-ylethanethiol.

Molecular Properties

Compound Name2-pyrazol-1-ylethanethiol
PubChem CID23073039
Molecular FormulaC5H8N2S
Molecular Weight128.20 g/mol
Exact Mass128.04
IUPAC Name2-pyrazol-1-ylethanethiol
SMILESSCCn1cccn1
InChIInChI=1S/C5H8N2S/c8-5-4-7-3-1-2-6-7/h1-3,8H,4-5H2
InChIKeyDWLUCYMFCPJLGL-UHFFFAOYSA-N
XLogP0.81
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 22747510
1H-Pyrazole, 1-methyl-
CID 70255
1-Ethylpyrazole
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1-(2-bromoethyl)-1H-pyrazole
CID 642215
1-(prop-2-en-1-yl)-1H-pyrazole
CID 3489293
1-tert-Butyl-1H-pyrazole
CID 13469815
2-(1H-pyrazol-1-yl)ethan-1-amine
CID 1133022
1-ethenyl-1H-pyrazole
CID 6420997
3-(1H-Pyrazol-1-yl)propanenitrile
CID 7023134
1-Propyl-1H-pyrazole
CID 12711096
1-isopropyl-1H-pyrazole
CID 13469816
1-(difluoromethyl)-1H-pyrazole
CID 5253348

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-ylethanethiol?
The IUPAC name of 2-pyrazol-1-ylethanethiol (CID 23073039) is 2-pyrazol-1-ylethanethiol.
What is the SMILES notation for 2-pyrazol-1-ylethanethiol?
The canonical SMILES for 2-pyrazol-1-ylethanethiol is SCCn1cccn1.
What is the InChIKey of 2-pyrazol-1-ylethanethiol?
The InChIKey is DWLUCYMFCPJLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S/c8-5-4-7-3-1-2-6-7/h1-3,8H,4-5H2.
What are the key properties of 2-pyrazol-1-ylethanethiol?
2-pyrazol-1-ylethanethiol has a molecular weight of 128.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-ylethanethiol is sourced from PubChem (CID 23073039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).