3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol

C8H7FN2S — CID 169486173

IUPAC3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol
SMILESNc1ccc(F)nc1C#CCS
InChIInChI=1S/C8H7FN2S/c9-8-4-3-6(10)7(11-8)2-1-5-12/h3-4,12H,5,10H2
InChIKeyQNBPGAVLOCDKKR-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.08
Rot. Bonds

About 3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol

3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol (PubChem CID 169486173) has the molecular formula C8H7FN2S and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol
PubChem CID169486173
Molecular FormulaC8H7FN2S
Molecular Weight182.22 g/mol
Exact Mass182.03
IUPAC Name3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol
SMILESNc1ccc(F)nc1C#CCS
InChIInChI=1S/C8H7FN2S/c9-8-4-3-6(10)7(11-8)2-1-5-12/h3-4,12H,5,10H2
InChIKeyQNBPGAVLOCDKKR-UHFFFAOYSA-N
XLogP1.08
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol (CID 169486173) is 3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol is Nc1ccc(F)nc1C#CCS.
What is the InChIKey of 3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol?
The InChIKey is QNBPGAVLOCDKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2S/c9-8-4-3-6(10)7(11-8)2-1-5-12/h3-4,12H,5,10H2.
What are the key properties of 3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol?
3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol has a molecular weight of 182.22 g/mol, XLogP of 1.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).