4-methylsulfanyl-1H-pyrazole

C4H6N2S — CID 20784854

IUPAC4-methylsulfanyl-1H-pyrazole
SMILESCSc1cn[nH]c1
InChIInChI=1S/C4H6N2S/c1-7-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
InChIKeyVQRKUUUHFSFKAB-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.13
Rot. Bonds1

About 4-methylsulfanyl-1H-pyrazole

4-methylsulfanyl-1H-pyrazole (PubChem CID 20784854) has the molecular formula C4H6N2S and a molecular weight of 114.17 g/mol. Its IUPAC name is 4-methylsulfanyl-1H-pyrazole.

Molecular Properties

Compound Name4-methylsulfanyl-1H-pyrazole
PubChem CID20784854
Molecular FormulaC4H6N2S
Molecular Weight114.17 g/mol
Exact Mass114.03
IUPAC Name4-methylsulfanyl-1H-pyrazole
SMILESCSc1cn[nH]c1
InChIInChI=1S/C4H6N2S/c1-7-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
InChIKeyVQRKUUUHFSFKAB-UHFFFAOYSA-N
XLogP1.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1H-pyrazole?
The IUPAC name of 4-methylsulfanyl-1H-pyrazole (CID 20784854) is 4-methylsulfanyl-1H-pyrazole.
What is the SMILES notation for 4-methylsulfanyl-1H-pyrazole?
The canonical SMILES for 4-methylsulfanyl-1H-pyrazole is CSc1cn[nH]c1.
What is the InChIKey of 4-methylsulfanyl-1H-pyrazole?
The InChIKey is VQRKUUUHFSFKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S/c1-7-4-2-5-6-3-4/h2-3H,1H3,(H,5,6).
What are the key properties of 4-methylsulfanyl-1H-pyrazole?
4-methylsulfanyl-1H-pyrazole has a molecular weight of 114.17 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1H-pyrazole is sourced from PubChem (CID 20784854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).