4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine

C17H15ClFNS — CID 69151318

IUPAC4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESFc1ccc(Sc2ccccc2C2=CCNCC2)cc1Cl
InChIInChI=1S/C17H15ClFNS/c18-15-11-13(5-6-16(15)19)21-17-4-2-1-3-14(17)12-7-9-20-10-8-12/h1-7,11,20H,8-10H2
InChIKeyRXGKYSYDBNIRFX-UHFFFAOYSA-N
MW319.83 g/mol
LogP5.01
Rot. Bonds3

About 4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine

4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 69151318) has the molecular formula C17H15ClFNS and a molecular weight of 319.83 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
PubChem CID69151318
Molecular FormulaC17H15ClFNS
Molecular Weight319.83 g/mol
Exact Mass319.06
IUPAC Name4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESFc1ccc(Sc2ccccc2C2=CCNCC2)cc1Cl
InChIInChI=1S/C17H15ClFNS/c18-15-11-13(5-6-16(15)19)21-17-4-2-1-3-14(17)12-7-9-20-10-8-12/h1-7,11,20H,8-10H2
InChIKeyRXGKYSYDBNIRFX-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.83
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine (CID 69151318) is 4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine is Fc1ccc(Sc2ccccc2C2=CCNCC2)cc1Cl.
What is the InChIKey of 4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is RXGKYSYDBNIRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNS/c18-15-11-13(5-6-16(15)19)21-17-4-2-1-3-14(17)12-7-9-20-10-8-12/h1-7,11,20H,8-10H2.
What are the key properties of 4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 319.83 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 69151318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).