1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone

C14H19NO2S — CID 66261671

IUPAC1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C14H19NO2S/c1-11-5-2-3-7-13(11)18-10-14(17)15-8-4-6-12(15)9-16/h2-3,5,7,12,16H,4,6,8-10H2,1H3/t12-/m1/s1
InChIKeyIHTQKJXNNHPWFW-GFCCVEGCSA-N
MW265.38 g/mol
LogP2.07
Rot. Bonds4

About 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone

1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone (PubChem CID 66261671) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
PubChem CID66261671
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C14H19NO2S/c1-11-5-2-3-7-13(11)18-10-14(17)15-8-4-6-12(15)9-16/h2-3,5,7,12,16H,4,6,8-10H2,1H3/t12-/m1/s1
InChIKeyIHTQKJXNNHPWFW-GFCCVEGCSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
CID 61011351
1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 75431165
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 102738025
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119435336
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119435335
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 79028625
2-(4-bromophenyl)sulfanyl-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66261847
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 95714495
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 66262476

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone (CID 66261671) is 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone is Cc1ccccc1SCC(=O)N1CCC[C@@H]1CO.
What is the InChIKey of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is IHTQKJXNNHPWFW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-11-5-2-3-7-13(11)18-10-14(17)15-8-4-6-12(15)9-16/h2-3,5,7,12,16H,4,6,8-10H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 265.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 66261671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).