pyrazol-1-yl(sulfanyl)methanol

C4H6N2OS — CID 145194827

IUPACpyrazol-1-yl(sulfanyl)methanol
SMILESOC(S)n1cccn1
InChIInChI=1S/C4H6N2OS/c7-4(8)6-3-1-2-5-6/h1-4,7-8H
InChIKeyBPECIYCPOZXPNC-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.26
Rot. Bonds1

About pyrazol-1-yl(sulfanyl)methanol

pyrazol-1-yl(sulfanyl)methanol (PubChem CID 145194827) has the molecular formula C4H6N2OS and a molecular weight of 130.17 g/mol. Its IUPAC name is pyrazol-1-yl(sulfanyl)methanol.

Molecular Properties

Compound Namepyrazol-1-yl(sulfanyl)methanol
PubChem CID145194827
Molecular FormulaC4H6N2OS
Molecular Weight130.17 g/mol
Exact Mass130.02
IUPAC Namepyrazol-1-yl(sulfanyl)methanol
SMILESOC(S)n1cccn1
InChIInChI=1S/C4H6N2OS/c7-4(8)6-3-1-2-5-6/h1-4,7-8H
InChIKeyBPECIYCPOZXPNC-UHFFFAOYSA-N
XLogP0.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrazol-1-yl(sulfanyl)methanol?
The IUPAC name of pyrazol-1-yl(sulfanyl)methanol (CID 145194827) is pyrazol-1-yl(sulfanyl)methanol.
What is the SMILES notation for pyrazol-1-yl(sulfanyl)methanol?
The canonical SMILES for pyrazol-1-yl(sulfanyl)methanol is OC(S)n1cccn1.
What is the InChIKey of pyrazol-1-yl(sulfanyl)methanol?
The InChIKey is BPECIYCPOZXPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2OS/c7-4(8)6-3-1-2-5-6/h1-4,7-8H.
What are the key properties of pyrazol-1-yl(sulfanyl)methanol?
pyrazol-1-yl(sulfanyl)methanol has a molecular weight of 130.17 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-1-yl(sulfanyl)methanol is sourced from PubChem (CID 145194827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).