(2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

C14H11ClFNO2S — CID 2458296

IUPAC(2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C14H11ClFNO2S/c1-20-13-9(4-3-7-17-13)14(18)19-8-10-11(15)5-2-6-12(10)16/h2-7H,8H2,1H3
InChIKeyZSCCTRMAQHACKD-UHFFFAOYSA-N
MW311.76 g/mol
LogP3.95
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

(2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2458296) has the molecular formula C14H11ClFNO2S and a molecular weight of 311.76 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2458296
Molecular FormulaC14H11ClFNO2S
Molecular Weight311.76 g/mol
Exact Mass311.02
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C14H11ClFNO2S/c1-20-13-9(4-3-7-17-13)14(18)19-8-10-11(15)5-2-6-12(10)16/h2-7H,8H2,1H3
InChIKeyZSCCTRMAQHACKD-UHFFFAOYSA-N
XLogP3.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 2458296) is (2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ZSCCTRMAQHACKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2S/c1-20-13-9(4-3-7-17-13)14(18)19-8-10-11(15)5-2-6-12(10)16/h2-7H,8H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 311.76 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2458296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).