[5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol

C11H11FN2S2 — CID 139120904

IUPAC[5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol
SMILESFc1ccc(SCc2cc(CS)n[nH]2)cc1
InChIInChI=1S/C11H11FN2S2/c12-8-1-3-11(4-2-8)16-7-10-5-9(6-15)13-14-10/h1-5,15H,6-7H2,(H,13,14)
InChIKeyHWNLUUCREKBOGF-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.27
Rot. Bonds4

About [5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol

[5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol (PubChem CID 139120904) has the molecular formula C11H11FN2S2 and a molecular weight of 254.35 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol
PubChem CID139120904
Molecular FormulaC11H11FN2S2
Molecular Weight254.35 g/mol
Exact Mass254.03
IUPAC Name[5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol
SMILESFc1ccc(SCc2cc(CS)n[nH]2)cc1
InChIInChI=1S/C11H11FN2S2/c12-8-1-3-11(4-2-8)16-7-10-5-9(6-15)13-14-10/h1-5,15H,6-7H2,(H,13,14)
InChIKeyHWNLUUCREKBOGF-UHFFFAOYSA-N
XLogP3.27
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.27
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-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol?
The IUPAC name of [5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol (CID 139120904) is [5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol.
What is the SMILES notation for [5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol?
The canonical SMILES for [5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol is Fc1ccc(SCc2cc(CS)n[nH]2)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol?
The InChIKey is HWNLUUCREKBOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2S2/c12-8-1-3-11(4-2-8)16-7-10-5-9(6-15)13-14-10/h1-5,15H,6-7H2,(H,13,14).
What are the key properties of [5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol?
[5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol has a molecular weight of 254.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrazol-3-yl]methanethiol is sourced from PubChem (CID 139120904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).