3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione

C6H5ClFNS — CID 66659924

IUPAC3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione
SMILESFCc1c[nH]c(=S)c(Cl)c1
InChIInChI=1S/C6H5ClFNS/c7-5-1-4(2-8)3-9-6(5)10/h1,3H,2H2,(H,9,10)
InChIKeyDPDBFERYHYGDIJ-UHFFFAOYSA-N
MW177.63 g/mol
LogP2.87
Rot. Bonds1

About 3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione

3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione (PubChem CID 66659924) has the molecular formula C6H5ClFNS and a molecular weight of 177.63 g/mol. Its IUPAC name is 3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione
PubChem CID66659924
Molecular FormulaC6H5ClFNS
Molecular Weight177.63 g/mol
Exact Mass176.98
IUPAC Name3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione
SMILESFCc1c[nH]c(=S)c(Cl)c1
InChIInChI=1S/C6H5ClFNS/c7-5-1-4(2-8)3-9-6(5)10/h1,3H,2H2,(H,9,10)
InChIKeyDPDBFERYHYGDIJ-UHFFFAOYSA-N
XLogP2.87
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione (CID 66659924) is 3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione is FCc1c[nH]c(=S)c(Cl)c1.
What is the InChIKey of 3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione?
The InChIKey is DPDBFERYHYGDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFNS/c7-5-1-4(2-8)3-9-6(5)10/h1,3H,2H2,(H,9,10).
What are the key properties of 3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione?
3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione has a molecular weight of 177.63 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(fluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 66659924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).