4-(methylsulfanylmethyl)-1H-pyrazole

C5H8N2S — CID 126994350

IUPAC4-(methylsulfanylmethyl)-1H-pyrazole
SMILESCSCc1cn[nH]c1
InChIInChI=1S/C5H8N2S/c1-8-4-5-2-6-7-3-5/h2-3H,4H2,1H3,(H,6,7)
InChIKeyHIBWERZDLKNGOB-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.27
Rot. Bonds2

About 4-(methylsulfanylmethyl)-1H-pyrazole

4-(methylsulfanylmethyl)-1H-pyrazole (PubChem CID 126994350) has the molecular formula C5H8N2S and a molecular weight of 128.20 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-1H-pyrazole
PubChem CID126994350
Molecular FormulaC5H8N2S
Molecular Weight128.20 g/mol
Exact Mass128.04
IUPAC Name4-(methylsulfanylmethyl)-1H-pyrazole
SMILESCSCc1cn[nH]c1
InChIInChI=1S/C5H8N2S/c1-8-4-5-2-6-7-3-5/h2-3H,4H2,1H3,(H,6,7)
InChIKeyHIBWERZDLKNGOB-UHFFFAOYSA-N
XLogP1.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-1H-pyrazole?
The IUPAC name of 4-(methylsulfanylmethyl)-1H-pyrazole (CID 126994350) is 4-(methylsulfanylmethyl)-1H-pyrazole.
What is the SMILES notation for 4-(methylsulfanylmethyl)-1H-pyrazole?
The canonical SMILES for 4-(methylsulfanylmethyl)-1H-pyrazole is CSCc1cn[nH]c1.
What is the InChIKey of 4-(methylsulfanylmethyl)-1H-pyrazole?
The InChIKey is HIBWERZDLKNGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S/c1-8-4-5-2-6-7-3-5/h2-3H,4H2,1H3,(H,6,7).
What are the key properties of 4-(methylsulfanylmethyl)-1H-pyrazole?
4-(methylsulfanylmethyl)-1H-pyrazole has a molecular weight of 128.20 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-1H-pyrazole is sourced from PubChem (CID 126994350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).