(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone

C12H16N2O3S2 — CID 97414904

IUPAC(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
SMILESCSc1ncccc1C(=O)N1CC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C12H16N2O3S2/c1-18-11-10(4-3-6-13-11)12(15)14-7-5-9(8-14)19(2,16)17/h3-4,6,9H,5,7-8H2,1-2H3/t9-/m1/s1
InChIKeyFPUNJEUIVFOPFI-SECBINFHSA-N
MW300.40 g/mol
LogP1.06
Rot. Bonds3

About (2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone

(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone (PubChem CID 97414904) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
PubChem CID97414904
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
SMILESCSc1ncccc1C(=O)N1CC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C12H16N2O3S2/c1-18-11-10(4-3-6-13-11)12(15)14-7-5-9(8-14)19(2,16)17/h3-4,6,9H,5,7-8H2,1-2H3/t9-/m1/s1
InChIKeyFPUNJEUIVFOPFI-SECBINFHSA-N
XLogP1.06
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 118767416
[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 86286766
methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264233
2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79614868
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 146042324
methyl 1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 78919070
(2-methylsulfanyl-3-pyridinyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257485
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 39902934
[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 129417980
1-benzothiophen-3-yl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 154738823
[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 90650827
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The IUPAC name of (2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone (CID 97414904) is (2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone is CSc1ncccc1C(=O)N1CC[C@@H](S(C)(=O)=O)C1.
What is the InChIKey of (2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The InChIKey is FPUNJEUIVFOPFI-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-18-11-10(4-3-6-13-11)12(15)14-7-5-9(8-14)19(2,16)17/h3-4,6,9H,5,7-8H2,1-2H3/t9-/m1/s1.
What are the key properties of (2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone?
(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone has a molecular weight of 300.40 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97414904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).