5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine

C12H13ClFNO2S2 — CID 141156701

IUPAC5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine
SMILESCS(=O)(=O)C1=C(Sc2ccc(F)cc2Cl)CNCC1
InChIInChI=1S/C12H13ClFNO2S2/c1-19(16,17)12-4-5-15-7-11(12)18-10-3-2-8(14)6-9(10)13/h2-3,6,15H,4-5,7H2,1H3
InChIKeyBBMRXSDVUMDBIZ-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.82
Rot. Bonds3

About 5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine

5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine (PubChem CID 141156701) has the molecular formula C12H13ClFNO2S2 and a molecular weight of 321.83 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine
PubChem CID141156701
Molecular FormulaC12H13ClFNO2S2
Molecular Weight321.83 g/mol
Exact Mass321.01
IUPAC Name5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine
SMILESCS(=O)(=O)C1=C(Sc2ccc(F)cc2Cl)CNCC1
InChIInChI=1S/C12H13ClFNO2S2/c1-19(16,17)12-4-5-15-7-11(12)18-10-3-2-8(14)6-9(10)13/h2-3,6,15H,4-5,7H2,1H3
InChIKeyBBMRXSDVUMDBIZ-UHFFFAOYSA-N
XLogP2.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-4-(4-chlorophenylsulfonyl)-3-fluorobut-2-en-1-amine
CID 146317718
(Z)-4-(2-chlorophenylsulfonyl)-3-fluorobut-2-en-1-amine
CID 146317738
(Z)-4-(2,4-dichlorophenylsulfonyl)-3-fluorobut-2-en-1-amine
CID 146317794
(Z)-4-(3-chlorophenylsulfonyl)-3-fluorobut-2-en-1-amine
CID 146317844
4-[(4-Chlorophenyl)sulfonyl]piperidine
CID 2761072
N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine
CID 58260282
(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 67496571
3-(2-Chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 67496575
3-(2-Chloro-4-fluorophenyl)sulfinylpyrrolidine
CID 123666998
2-(2-Chloro-6-fluorophenyl)sulfonylpiperazine
CID 152127416
[4-(2-Chlorophenyl)sulfonyl-3-fluorobut-2-enyl]azanium
CID 163490559
4-(2-Chloro-4-fluorophenyl)sulfonylpiperidine
CID 170075092

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine (CID 141156701) is 5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine is CS(=O)(=O)C1=C(Sc2ccc(F)cc2Cl)CNCC1.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine?
The InChIKey is BBMRXSDVUMDBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2S2/c1-19(16,17)12-4-5-15-7-11(12)18-10-3-2-8(14)6-9(10)13/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of 5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine?
5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine has a molecular weight of 321.83 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 141156701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).