1H-pyrazol-5-ylmethanethiol

C4H6N2S — CID 18736783

IUPAC1H-pyrazol-5-ylmethanethiol
SMILESSCc1ccn[nH]1
InChIInChI=1S/C4H6N2S/c7-3-4-1-2-5-6-4/h1-2,7H,3H2,(H,5,6)
InChIKeyLTECTFQIKAGAJV-UHFFFAOYSA-N
MW114.17 g/mol
LogP0.84
Rot. Bonds1

About 1H-pyrazol-5-ylmethanethiol

1H-pyrazol-5-ylmethanethiol (PubChem CID 18736783) has the molecular formula C4H6N2S and a molecular weight of 114.17 g/mol. Its IUPAC name is 1H-pyrazol-5-ylmethanethiol.

Molecular Properties

Compound Name1H-pyrazol-5-ylmethanethiol
PubChem CID18736783
Molecular FormulaC4H6N2S
Molecular Weight114.17 g/mol
Exact Mass114.03
IUPAC Name1H-pyrazol-5-ylmethanethiol
SMILESSCc1ccn[nH]1
InChIInChI=1S/C4H6N2S/c7-3-4-1-2-5-6-4/h1-2,7H,3H2,(H,5,6)
InChIKeyLTECTFQIKAGAJV-UHFFFAOYSA-N
XLogP0.84
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methylpyrazole
CID 15073
5-ethynyl-1H-pyrazole
CID 54014389
3-(Trifluoromethyl)pyrazole
CID 1807034
1H-Pyrazole-5-carbonitrile
CID 12921228
3-(Chloromethyl)-1H-pyrazole
CID 13334799
3-Ethenyl-1H-pyrazole
CID 565051
1H-Pyrazole-5-carbothioamide
CID 18669479
3-(difluoromethyl)-1H-pyrazole
CID 23006208
3-(Chloromethyl)pyrazole hydrochloride
CID 22990480
methyl N-[(E)-1H-pyrazol-5-ylmethylideneamino]carbamodithioate
CID 145950806
1-(1H-Pyrazol-5-yl)methanamine
CID 7147653
5-(Bromomethyl)-1H-pyrazole
CID 13549438

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-ylmethanethiol?
The IUPAC name of 1H-pyrazol-5-ylmethanethiol (CID 18736783) is 1H-pyrazol-5-ylmethanethiol.
What is the SMILES notation for 1H-pyrazol-5-ylmethanethiol?
The canonical SMILES for 1H-pyrazol-5-ylmethanethiol is SCc1ccn[nH]1.
What is the InChIKey of 1H-pyrazol-5-ylmethanethiol?
The InChIKey is LTECTFQIKAGAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S/c7-3-4-1-2-5-6-4/h1-2,7H,3H2,(H,5,6).
What are the key properties of 1H-pyrazol-5-ylmethanethiol?
1H-pyrazol-5-ylmethanethiol has a molecular weight of 114.17 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-ylmethanethiol is sourced from PubChem (CID 18736783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).