4-(1-methylpyrazol-4-yl)oxybutane-1-thiol

C8H14N2OS — CID 116794342

IUPAC4-(1-methylpyrazol-4-yl)oxybutane-1-thiol
SMILESCn1cc(OCCCCS)cn1
InChIInChI=1S/C8H14N2OS/c1-10-7-8(6-9-10)11-4-2-3-5-12/h6-7,12H,2-5H2,1H3
InChIKeyVFUOGUQXQZCBEB-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.51
Rot. Bonds5

About 4-(1-methylpyrazol-4-yl)oxybutane-1-thiol

4-(1-methylpyrazol-4-yl)oxybutane-1-thiol (PubChem CID 116794342) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)oxybutane-1-thiol.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)oxybutane-1-thiol
PubChem CID116794342
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name4-(1-methylpyrazol-4-yl)oxybutane-1-thiol
SMILESCn1cc(OCCCCS)cn1
InChIInChI=1S/C8H14N2OS/c1-10-7-8(6-9-10)11-4-2-3-5-12/h6-7,12H,2-5H2,1H3
InChIKeyVFUOGUQXQZCBEB-UHFFFAOYSA-N
XLogP1.51
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(2-phenoxyethoxy)pyrazole
CID 115753034
9-(1-methylpyrazol-4-yl)oxynonane-1-sulfonamide
CID 105343945
1-methyl-4-(2-propoxyethoxy)pyrazole
CID 106458442
N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)oxyethyl]ethane-1,2-diamine
CID 116793723
1-methyl-4-[2-(2-methylpropoxy)ethoxy]pyrazole
CID 106458443
2-methoxy-N-[2-(1-methylpyrazol-4-yl)oxyethyl]ethanamine
CID 116793733
N-[2-(1-methylpyrazol-4-yl)oxyethyl]cyclopentanamine
CID 116793724
3-methyl-N-[2-(1-methylpyrazol-4-yl)oxyethyl]butan-2-amine
CID 116793697
4-[2-(4-methoxyphenyl)ethoxy]-1-methylpyrazole
CID 116794086
2-methyl-N-[2-(1-methylpyrazol-4-yl)oxyethyl]butan-2-amine
CID 116793754
ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate
CID 116792106
1-methyl-4-(methylsulfonylmethoxy)pyrazole
CID 21465519

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)oxybutane-1-thiol?
The IUPAC name of 4-(1-methylpyrazol-4-yl)oxybutane-1-thiol (CID 116794342) is 4-(1-methylpyrazol-4-yl)oxybutane-1-thiol.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)oxybutane-1-thiol?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)oxybutane-1-thiol is Cn1cc(OCCCCS)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)oxybutane-1-thiol?
The InChIKey is VFUOGUQXQZCBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-10-7-8(6-9-10)11-4-2-3-5-12/h6-7,12H,2-5H2,1H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)oxybutane-1-thiol?
4-(1-methylpyrazol-4-yl)oxybutane-1-thiol has a molecular weight of 186.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)oxybutane-1-thiol is sourced from PubChem (CID 116794342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).