1-(1-propan-2-ylpyrazol-4-yl)ethanethiol

C8H14N2S — CID 126561609

IUPAC1-(1-propan-2-ylpyrazol-4-yl)ethanethiol
SMILESCC(S)c1cnn(C(C)C)c1
InChIInChI=1S/C8H14N2S/c1-6(2)10-5-8(4-9-10)7(3)11/h4-7,11H,1-3H3
InChIKeyCIQIIWPQVSHMGG-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.45
Rot. Bonds2

About 1-(1-propan-2-ylpyrazol-4-yl)ethanethiol

1-(1-propan-2-ylpyrazol-4-yl)ethanethiol (PubChem CID 126561609) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 1-(1-propan-2-ylpyrazol-4-yl)ethanethiol.

Molecular Properties

Compound Name1-(1-propan-2-ylpyrazol-4-yl)ethanethiol
PubChem CID126561609
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name1-(1-propan-2-ylpyrazol-4-yl)ethanethiol
SMILESCC(S)c1cnn(C(C)C)c1
InChIInChI=1S/C8H14N2S/c1-6(2)10-5-8(4-9-10)7(3)11/h4-7,11H,1-3H3
InChIKeyCIQIIWPQVSHMGG-UHFFFAOYSA-N
XLogP2.45
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.45
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 1-(1-propan-2-ylpyrazol-4-yl)ethanethiol?
The IUPAC name of 1-(1-propan-2-ylpyrazol-4-yl)ethanethiol (CID 126561609) is 1-(1-propan-2-ylpyrazol-4-yl)ethanethiol.
What is the SMILES notation for 1-(1-propan-2-ylpyrazol-4-yl)ethanethiol?
The canonical SMILES for 1-(1-propan-2-ylpyrazol-4-yl)ethanethiol is CC(S)c1cnn(C(C)C)c1.
What is the InChIKey of 1-(1-propan-2-ylpyrazol-4-yl)ethanethiol?
The InChIKey is CIQIIWPQVSHMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-6(2)10-5-8(4-9-10)7(3)11/h4-7,11H,1-3H3.
What are the key properties of 1-(1-propan-2-ylpyrazol-4-yl)ethanethiol?
1-(1-propan-2-ylpyrazol-4-yl)ethanethiol has a molecular weight of 170.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylpyrazol-4-yl)ethanethiol is sourced from PubChem (CID 126561609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).