1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone

C15H21NO2S — CID 102738025

IUPAC1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCC(C)C1CO
InChIInChI=1S/C15H21NO2S/c1-11-7-8-16(13(11)9-17)15(18)10-19-14-6-4-3-5-12(14)2/h3-6,11,13,17H,7-10H2,1-2H3
InChIKeyXGLHIMSVTISDBR-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.32
Rot. Bonds4

About 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone

1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone (PubChem CID 102738025) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
PubChem CID102738025
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCC(C)C1CO
InChIInChI=1S/C15H21NO2S/c1-11-7-8-16(13(11)9-17)15(18)10-19-14-6-4-3-5-12(14)2/h3-6,11,13,17H,7-10H2,1-2H3
InChIKeyXGLHIMSVTISDBR-UHFFFAOYSA-N
XLogP2.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 66261671
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102785345
2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102738454
1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 75431165
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 102785232
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119435336
1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 102738494
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119435335
2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
CID 61011351
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
CID 102785505
1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119560859

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone (CID 102738025) is 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone is Cc1ccccc1SCC(=O)N1CCC(C)C1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is XGLHIMSVTISDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-7-8-16(13(11)9-17)15(18)10-19-14-6-4-3-5-12(14)2/h3-6,11,13,17H,7-10H2,1-2H3.
What are the key properties of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 279.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 102738025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).