3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine

C13H20N2O2S — CID 164631950

IUPAC3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine
SMILESCc1cnccc1N1CCC[C@H](CS(C)(=O)=O)C1
InChIInChI=1S/C13H20N2O2S/c1-11-8-14-6-5-13(11)15-7-3-4-12(9-15)10-18(2,16)17/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyPKVWTLLTPFJPFX-LBPRGKRZSA-N
MW268.38 g/mol
LogP1.65
Rot. Bonds3

About 3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine

3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine (PubChem CID 164631950) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine
PubChem CID164631950
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine
SMILESCc1cnccc1N1CCC[C@H](CS(C)(=O)=O)C1
InChIInChI=1S/C13H20N2O2S/c1-11-8-14-6-5-13(11)15-7-3-4-12(9-15)10-18(2,16)17/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyPKVWTLLTPFJPFX-LBPRGKRZSA-N
XLogP1.65
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine?
The IUPAC name of 3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine (CID 164631950) is 3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine.
What is the SMILES notation for 3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine?
The canonical SMILES for 3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine is Cc1cnccc1N1CCC[C@H](CS(C)(=O)=O)C1.
What is the InChIKey of 3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine?
The InChIKey is PKVWTLLTPFJPFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-8-14-6-5-13(11)15-7-3-4-12(9-15)10-18(2,16)17/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine?
3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine has a molecular weight of 268.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]pyridine is sourced from PubChem (CID 164631950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).