(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine

C12H17NO2S — CID 51694768

IUPAC(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
SMILESCc1cccc([C@@H]2CCCN2S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO2S/c1-10-5-3-6-11(9-10)12-7-4-8-13(12)16(2,14)15/h3,5-6,9,12H,4,7-8H2,1-2H3/t12-/m0/s1
InChIKeyMSPUTABRSHFLEZ-LBPRGKRZSA-N
MW239.34 g/mol
LogP2.09
Rot. Bonds2

About (2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine

(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine (PubChem CID 51694768) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
PubChem CID51694768
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
SMILESCc1cccc([C@@H]2CCCN2S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO2S/c1-10-5-3-6-11(9-10)12-7-4-8-13(12)16(2,14)15/h3,5-6,9,12H,4,7-8H2,1-2H3/t12-/m0/s1
InChIKeyMSPUTABRSHFLEZ-LBPRGKRZSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)-1-methylsulfonylpyrrolidine
CID 53003266
(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane
CID 95078889
1-(5-chlorothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 50746966
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 51855807
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 94080774
(2S)-1-methyl-2-(3-methylphenyl)pyrrolidine
CID 102036806
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096220
2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride
CID 175371081
3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
3-methyl-6-[(2S)-2-(3-methylphenyl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 51550811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine?
The IUPAC name of (2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine (CID 51694768) is (2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine?
The canonical SMILES for (2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine is Cc1cccc([C@@H]2CCCN2S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine?
The InChIKey is MSPUTABRSHFLEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-10-5-3-6-11(9-10)12-7-4-8-13(12)16(2,14)15/h3,5-6,9,12H,4,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine?
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine has a molecular weight of 239.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine is sourced from PubChem (CID 51694768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).