4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine

C51H51ClF5N3S3 — CID 161118154

IUPAC4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine
SMILESFc1cccc(Sc2cccc(Cl)c2)c1C1CCNCC1.Fc1cccc(Sc2cccc(F)c2C2CCNCC2)c1.Fc1ccccc1Sc1cccc(F)c1C1CCNCC1
InChIInChI=1S/C17H17ClFNS.2C17H17F2NS/c2*18-13-3-1-4-14(11-13)21-16-6-2-5-15(19)17(16)12-7-9-20-10-8-12;18-13-4-1-2-6-15(13)21-16-7-3-5-14(19)17(16)12-8-10-20-11-9-12/h2*1-6,11-12,20H,7-10H2;1-7,12,20H,8-11H2
InChIKeyUKPBVCDAKKFISD-UHFFFAOYSA-N
MW932.63 g/mol
LogP14.26
Rot. Bonds9

About 4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine

4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine (PubChem CID 161118154) has the molecular formula C51H51ClF5N3S3 and a molecular weight of 932.63 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine
PubChem CID161118154
Molecular FormulaC51H51ClF5N3S3
Molecular Weight932.63 g/mol
Exact Mass931.29
IUPAC Name4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine
SMILESFc1cccc(Sc2cccc(Cl)c2)c1C1CCNCC1.Fc1cccc(Sc2cccc(F)c2C2CCNCC2)c1.Fc1ccccc1Sc1cccc(F)c1C1CCNCC1
InChIInChI=1S/C17H17ClFNS.2C17H17F2NS/c2*18-13-3-1-4-14(11-13)21-16-6-2-5-15(19)17(16)12-7-9-20-10-8-12;18-13-4-1-2-6-15(13)21-16-7-3-5-14(19)17(16)12-8-10-20-11-9-12/h2*1-6,11-12,20H,7-10H2;1-7,12,20H,8-11H2
InChIKeyUKPBVCDAKKFISD-UHFFFAOYSA-N
XLogP14.26
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.63
LogP ≤ 514.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine with MolForge

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Related Compounds

4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine
CID 11232484
4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine
CID 159474488
4-[2-(2-chlorophenyl)sulfanyl-5-fluorophenyl]piperidine
CID 11151403
4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidine
CID 11405596
(1S)-1-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 78938952
3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine
CID 143667215
2-(3-chlorophenyl)sulfanylbenzenethiol
CID 57165343
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
5-chloro-2-(3-fluorophenyl)sulfanylbenzaldehyde
CID 114863766
1-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]ethanol
CID 55239481
2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile
CID 21416194
4-(2-phenylsulfanylphenyl)piperidine
CID 11311727

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine?
The IUPAC name of 4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine (CID 161118154) is 4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine.
What is the SMILES notation for 4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine?
The canonical SMILES for 4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine is Fc1cccc(Sc2cccc(Cl)c2)c1C1CCNCC1.Fc1cccc(Sc2cccc(F)c2C2CCNCC2)c1.Fc1ccccc1Sc1cccc(F)c1C1CCNCC1.
What is the InChIKey of 4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine?
The InChIKey is UKPBVCDAKKFISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNS.2C17H17F2NS/c2*18-13-3-1-4-14(11-13)21-16-6-2-5-15(19)17(16)12-7-9-20-10-8-12;18-13-4-1-2-6-15(13)21-16-7-3-5-14(19)17(16)12-8-10-20-11-9-12/h2*1-6,11-12,20H,7-10H2;1-7,12,20H,8-11H2.
What are the key properties of 4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine?
4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine has a molecular weight of 932.63 g/mol, XLogP of 14.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]piperidine;4-[2-fluoro-6-(3-fluorophenyl)sulfanylphenyl]piperidine is sourced from PubChem (CID 161118154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).