2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone

C15H21NO2S — CID 102738454

IUPAC2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(C(=O)CSCc2ccccc2)C1CO
InChIInChI=1S/C15H21NO2S/c1-12-7-8-16(14(12)9-17)15(18)11-19-10-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3
InChIKeyYDFSLJJRMPIYRC-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.15
Rot. Bonds5

About 2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone

2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 102738454) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
PubChem CID102738454
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(C(=O)CSCc2ccccc2)C1CO
InChIInChI=1S/C15H21NO2S/c1-12-7-8-16(14(12)9-17)15(18)11-19-10-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3
InChIKeyYDFSLJJRMPIYRC-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102785794
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 102738025
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-morpholin-4-ylethanone
CID 102738395
2-(2,6-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102738066
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 102737950
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102738499
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 102738389
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 102738494
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102785345
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 102738509

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (CID 102738454) is 2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is CC1CCN(C(=O)CSCc2ccccc2)C1CO.
What is the InChIKey of 2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is YDFSLJJRMPIYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-12-7-8-16(14(12)9-17)15(18)11-19-10-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 279.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 102738454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).