1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone

C15H21NO2S — CID 66262476

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccc(CSCC(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C15H21NO2S/c1-12-4-6-13(7-5-12)10-19-11-15(18)16-8-2-3-14(16)9-17/h4-7,14,17H,2-3,8-11H2,1H3/t14-/m0/s1
InChIKeyPSMUUQCIOZRTBL-AWEZNQCLSA-N
MW279.40 g/mol
LogP2.21
Rot. Bonds5

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone (PubChem CID 66262476) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
PubChem CID66262476
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccc(CSCC(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C15H21NO2S/c1-12-4-6-13(7-5-12)10-19-11-15(18)16-8-2-3-14(16)9-17/h4-7,14,17H,2-3,8-11H2,1H3/t14-/m0/s1
InChIKeyPSMUUQCIOZRTBL-AWEZNQCLSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421418
2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260901
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone
CID 110006974
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 55187813
2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55469908
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 66261671
3-(3-chloro-4-methylphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261683
3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261236
2-(methylamino)-1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 124509626
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 116636124

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone (CID 66262476) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone is Cc1ccc(CSCC(=O)N2CCC[C@H]2CO)cc1.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is PSMUUQCIOZRTBL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-12-4-6-13(7-5-12)10-19-11-15(18)16-8-2-3-14(16)9-17/h4-7,14,17H,2-3,8-11H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 279.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 66262476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).