S-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate

C14H10F3NOS — CID 2795968

IUPACS-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Sc1ccccc1
InChIInChI=1S/C14H10F3NOS/c1-9-11(7-8-12(18-9)14(15,16)17)13(19)20-10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyJNMBFDXTIZPSNO-UHFFFAOYSA-N
MW297.30 g/mol
LogP4.34
Rot. Bonds2

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

S-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate (PubChem CID 2795968) has the molecular formula C14H10F3NOS and a molecular weight of 297.30 g/mol. Its IUPAC name is S-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate.

Molecular Properties

Compound NameS-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate
PubChem CID2795968
Molecular FormulaC14H10F3NOS
Molecular Weight297.30 g/mol
Exact Mass297.04
IUPAC NameS-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Sc1ccccc1
InChIInChI=1S/C14H10F3NOS/c1-9-11(7-8-12(18-9)14(15,16)17)13(19)20-10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyJNMBFDXTIZPSNO-UHFFFAOYSA-N
XLogP4.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 54.34
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-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate?
The IUPAC name of S-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate (CID 2795968) is S-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate.
What is the SMILES notation for S-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate?
The canonical SMILES for S-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate is Cc1nc(C(F)(F)F)ccc1C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate?
The InChIKey is JNMBFDXTIZPSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NOS/c1-9-11(7-8-12(18-9)14(15,16)17)13(19)20-10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of S-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate?
S-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate has a molecular weight of 297.30 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-methyl-6-(trifluoromethyl)pyridine-3-carbothioate is sourced from PubChem (CID 2795968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).