S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate

C14H9F4NOS — CID 2795958

IUPACS-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C14H9F4NOS/c1-8-11(6-7-12(19-8)14(16,17)18)13(20)21-10-4-2-9(15)3-5-10/h2-7H,1H3
InChIKeyAHSNBTVWIHTZJG-UHFFFAOYSA-N
MW315.29 g/mol
LogP4.48
Rot. Bonds2

About S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate

S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate (PubChem CID 2795958) has the molecular formula C14H9F4NOS and a molecular weight of 315.29 g/mol. Its IUPAC name is S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate
PubChem CID2795958
Molecular FormulaC14H9F4NOS
Molecular Weight315.29 g/mol
Exact Mass315.03
IUPAC NameS-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C14H9F4NOS/c1-8-11(6-7-12(19-8)14(16,17)18)13(20)21-10-4-2-9(15)3-5-10/h2-7H,1H3
InChIKeyAHSNBTVWIHTZJG-UHFFFAOYSA-N
XLogP4.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate?
The IUPAC name of S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate (CID 2795958) is S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate.
What is the SMILES notation for S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate?
The canonical SMILES for S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate is Cc1nc(C(F)(F)F)ccc1C(=O)Sc1ccc(F)cc1.
What is the InChIKey of S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate?
The InChIKey is AHSNBTVWIHTZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NOS/c1-8-11(6-7-12(19-8)14(16,17)18)13(20)21-10-4-2-9(15)3-5-10/h2-7H,1H3.
What are the key properties of S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate?
S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate has a molecular weight of 315.29 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate is sourced from PubChem (CID 2795958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).