3-methyl-1-pyrazol-1-ylbutane-2-thiol

C8H14N2S — CID 165469811

IUPAC3-methyl-1-pyrazol-1-ylbutane-2-thiol
SMILESCC(C)C(S)Cn1cccn1
InChIInChI=1S/C8H14N2S/c1-7(2)8(11)6-10-5-3-4-9-10/h3-5,7-8,11H,6H2,1-2H3
InChIKeyYJPKKOFYYFMUDT-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.84
Rot. Bonds3

About 3-methyl-1-pyrazol-1-ylbutane-2-thiol

3-methyl-1-pyrazol-1-ylbutane-2-thiol (PubChem CID 165469811) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-methyl-1-pyrazol-1-ylbutane-2-thiol.

Molecular Properties

Compound Name3-methyl-1-pyrazol-1-ylbutane-2-thiol
PubChem CID165469811
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-methyl-1-pyrazol-1-ylbutane-2-thiol
SMILESCC(C)C(S)Cn1cccn1
InChIInChI=1S/C8H14N2S/c1-7(2)8(11)6-10-5-3-4-9-10/h3-5,7-8,11H,6H2,1-2H3
InChIKeyYJPKKOFYYFMUDT-UHFFFAOYSA-N
XLogP1.84
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.84
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

3-methyl-4-pyrazol-1-ylbutan-2-ol
CID 142163216
N-ethyl-1-pyrazol-1-ylpropan-2-amine
CID 43435880
2-methyl-N-propan-2-yl-3-pyrazol-1-ylpropan-1-amine
CID 62448113
1-pyrazol-1-ylpropan-2-ylcyanamide
CID 62483495
2-(pyrazol-1-ylmethyl)butan-1-ol
CID 142163209
N-(2-fluoroethyl)-1-pyrazol-1-ylpropan-2-amine
CID 80601447
methyl (2R)-2-methyl-3-pyrazol-1-ylpropanoate
CID 42574632
1-ethylpyrazole;propane
CID 142296683
1-(2-methylpropylamino)-3-pyrazol-1-ylpropan-2-ol
CID 60904302
N-(1-pyrazol-1-ylpropan-2-yl)hexan-2-amine
CID 43791834
2-methyl-N'-(1-pyrazol-1-ylpropan-2-yl)propanimidamide
CID 63178206
(2R)-1-methoxy-3-pyrazol-1-ylpropan-2-ol
CID 131206814

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyrazol-1-ylbutane-2-thiol?
The IUPAC name of 3-methyl-1-pyrazol-1-ylbutane-2-thiol (CID 165469811) is 3-methyl-1-pyrazol-1-ylbutane-2-thiol.
What is the SMILES notation for 3-methyl-1-pyrazol-1-ylbutane-2-thiol?
The canonical SMILES for 3-methyl-1-pyrazol-1-ylbutane-2-thiol is CC(C)C(S)Cn1cccn1.
What is the InChIKey of 3-methyl-1-pyrazol-1-ylbutane-2-thiol?
The InChIKey is YJPKKOFYYFMUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-7(2)8(11)6-10-5-3-4-9-10/h3-5,7-8,11H,6H2,1-2H3.
What are the key properties of 3-methyl-1-pyrazol-1-ylbutane-2-thiol?
3-methyl-1-pyrazol-1-ylbutane-2-thiol has a molecular weight of 170.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrazol-1-ylbutane-2-thiol is sourced from PubChem (CID 165469811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).