methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate

C14H11ClFNO2S — CID 142714102

IUPACmethyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(Sc2ccc(F)c(Cl)c2)ccc1C
InChIInChI=1S/C14H11ClFNO2S/c1-8-3-6-12(17-13(8)14(18)19-2)20-9-4-5-11(16)10(15)7-9/h3-7H,1-2H3
InChIKeyBQZMDFCOZVPYGD-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.12
Rot. Bonds3

About methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate

methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate (PubChem CID 142714102) has the molecular formula C14H11ClFNO2S and a molecular weight of 311.77 g/mol. Its IUPAC name is methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate
PubChem CID142714102
Molecular FormulaC14H11ClFNO2S
Molecular Weight311.77 g/mol
Exact Mass311.02
IUPAC Namemethyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(Sc2ccc(F)c(Cl)c2)ccc1C
InChIInChI=1S/C14H11ClFNO2S/c1-8-3-6-12(17-13(8)14(18)19-2)20-9-4-5-11(16)10(15)7-9/h3-7H,1-2H3
InChIKeyBQZMDFCOZVPYGD-UHFFFAOYSA-N
XLogP4.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate (CID 142714102) is methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate is COC(=O)c1nc(Sc2ccc(F)c(Cl)c2)ccc1C.
What is the InChIKey of methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate?
The InChIKey is BQZMDFCOZVPYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2S/c1-8-3-6-12(17-13(8)14(18)19-2)20-9-4-5-11(16)10(15)7-9/h3-7H,1-2H3.
What are the key properties of methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate?
methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate has a molecular weight of 311.77 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-chloro-4-fluorophenyl)sulfanyl-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 142714102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).