[5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol

C5H6F2N2OS — CID 87821879

IUPAC[5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol
SMILESFC(F)Oc1[nH]ncc1CS
InChIInChI=1S/C5H6F2N2OS/c6-5(7)10-4-3(2-11)1-8-9-4/h1,5,11H,2H2,(H,8,9)
InChIKeyGYEIKLNXIGOPAW-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.44
Rot. Bonds3

About [5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol

[5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol (PubChem CID 87821879) has the molecular formula C5H6F2N2OS and a molecular weight of 180.18 g/mol. Its IUPAC name is [5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol.

Molecular Properties

Compound Name[5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol
PubChem CID87821879
Molecular FormulaC5H6F2N2OS
Molecular Weight180.18 g/mol
Exact Mass180.02
IUPAC Name[5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol
SMILESFC(F)Oc1[nH]ncc1CS
InChIInChI=1S/C5H6F2N2OS/c6-5(7)10-4-3(2-11)1-8-9-4/h1,5,11H,2H2,(H,8,9)
InChIKeyGYEIKLNXIGOPAW-UHFFFAOYSA-N
XLogP1.44
TPSA37.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol?
The IUPAC name of [5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol (CID 87821879) is [5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol.
What is the SMILES notation for [5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol?
The canonical SMILES for [5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol is FC(F)Oc1[nH]ncc1CS.
What is the InChIKey of [5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol?
The InChIKey is GYEIKLNXIGOPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N2OS/c6-5(7)10-4-3(2-11)1-8-9-4/h1,5,11H,2H2,(H,8,9).
What are the key properties of [5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol?
[5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol has a molecular weight of 180.18 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol is sourced from PubChem (CID 87821879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).