2-(3,5-dimethylpyrazol-1-yl)ethanethiol

C7H12N2S — CID 5252587

IUPAC2-(3,5-dimethylpyrazol-1-yl)ethanethiol
SMILESCc1cc(C)n(CCS)n1
InChIInChI=1S/C7H12N2S/c1-6-5-7(2)9(8-6)3-4-10/h5,10H,3-4H2,1-2H3
InChIKeyKTJUMXYXXDUCNU-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.43
Rot. Bonds2

About 2-(3,5-dimethylpyrazol-1-yl)ethanethiol

2-(3,5-dimethylpyrazol-1-yl)ethanethiol (PubChem CID 5252587) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)ethanethiol
PubChem CID5252587
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)ethanethiol
SMILESCc1cc(C)n(CCS)n1
InChIInChI=1S/C7H12N2S/c1-6-5-7(2)9(8-6)3-4-10/h5,10H,3-4H2,1-2H3
InChIKeyKTJUMXYXXDUCNU-UHFFFAOYSA-N
XLogP1.43
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,5-dimethylpyrazol-1-yl)ethanethiol?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethanethiol (CID 5252587) is 2-(3,5-dimethylpyrazol-1-yl)ethanethiol.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)ethanethiol?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)ethanethiol is Cc1cc(C)n(CCS)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)ethanethiol?
The InChIKey is KTJUMXYXXDUCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-6-5-7(2)9(8-6)3-4-10/h5,10H,3-4H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)ethanethiol?
2-(3,5-dimethylpyrazol-1-yl)ethanethiol has a molecular weight of 156.25 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)ethanethiol is sourced from PubChem (CID 5252587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).