3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine

C8H7FN2S — CID 139548394

IUPAC3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine
SMILESC[C@H](N=C=S)c1cncc(F)c1
InChIInChI=1S/C8H7FN2S/c1-6(11-5-12)7-2-8(9)4-10-3-7/h2-4,6H,1H3/t6-/m0/s1
InChIKeySZPAGLCYQLWFFS-LURJTMIESA-N
MW182.22 g/mol
LogP2.38
Rot. Bonds2

About 3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine

3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine (PubChem CID 139548394) has the molecular formula C8H7FN2S and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine.

Molecular Properties

Compound Name3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine
PubChem CID139548394
Molecular FormulaC8H7FN2S
Molecular Weight182.22 g/mol
Exact Mass182.03
IUPAC Name3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine
SMILESC[C@H](N=C=S)c1cncc(F)c1
InChIInChI=1S/C8H7FN2S/c1-6(11-5-12)7-2-8(9)4-10-3-7/h2-4,6H,1H3/t6-/m0/s1
InChIKeySZPAGLCYQLWFFS-LURJTMIESA-N
XLogP2.38
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine?
The IUPAC name of 3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine (CID 139548394) is 3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine.
What is the SMILES notation for 3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine?
The canonical SMILES for 3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine is C[C@H](N=C=S)c1cncc(F)c1.
What is the InChIKey of 3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine?
The InChIKey is SZPAGLCYQLWFFS-LURJTMIESA-N. The full InChI is InChI=1S/C8H7FN2S/c1-6(11-5-12)7-2-8(9)4-10-3-7/h2-4,6H,1H3/t6-/m0/s1.
What are the key properties of 3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine?
3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine has a molecular weight of 182.22 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1S)-1-isothiocyanatoethyl]pyridine is sourced from PubChem (CID 139548394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).