(4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol

C8H10FN3S — CID 177337850

IUPAC(4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol
SMILESF[C@H]1CN(c2cccnn2)CC1S
InChIInChI=1S/C8H10FN3S/c9-6-4-12(5-7(6)13)8-2-1-3-10-11-8/h1-3,6-7,13H,4-5H2/t6-,7?/m0/s1
InChIKeyGXRDBUKGJLAEDZ-PKPIPKONSA-N
MW199.25 g/mol
LogP0.93
Rot. Bonds1

About (4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol

(4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol (PubChem CID 177337850) has the molecular formula C8H10FN3S and a molecular weight of 199.25 g/mol. Its IUPAC name is (4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol.

Molecular Properties

Compound Name(4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol
PubChem CID177337850
Molecular FormulaC8H10FN3S
Molecular Weight199.25 g/mol
Exact Mass199.06
IUPAC Name(4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol
SMILESF[C@H]1CN(c2cccnn2)CC1S
InChIInChI=1S/C8H10FN3S/c9-6-4-12(5-7(6)13)8-2-1-3-10-11-8/h1-3,6-7,13H,4-5H2/t6-,7?/m0/s1
InChIKeyGXRDBUKGJLAEDZ-PKPIPKONSA-N
XLogP0.93
TPSA29.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol?
The IUPAC name of (4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol (CID 177337850) is (4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol.
What is the SMILES notation for (4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol?
The canonical SMILES for (4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol is F[C@H]1CN(c2cccnn2)CC1S.
What is the InChIKey of (4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol?
The InChIKey is GXRDBUKGJLAEDZ-PKPIPKONSA-N. The full InChI is InChI=1S/C8H10FN3S/c9-6-4-12(5-7(6)13)8-2-1-3-10-11-8/h1-3,6-7,13H,4-5H2/t6-,7?/m0/s1.
What are the key properties of (4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol?
(4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol has a molecular weight of 199.25 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-1-pyridazin-3-ylpyrrolidine-3-thiol is sourced from PubChem (CID 177337850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).