2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C16H21NO2S — CID 66260868

IUPAC2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)CCC2)N1CCC[C@@H]1CO
InChIInChI=1S/C16H21NO2S/c18-10-14-5-2-8-17(14)16(19)11-20-15-7-6-12-3-1-4-13(12)9-15/h6-7,9,14,18H,1-5,8,10-11H2/t14-/m1/s1
InChIKeyJHRKIPDLCCQQSD-CQSZACIVSA-N
MW291.42 g/mol
LogP2.25
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 66260868) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID66260868
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)CCC2)N1CCC[C@@H]1CO
InChIInChI=1S/C16H21NO2S/c18-10-14-5-2-8-17(14)16(19)11-20-15-7-6-12-3-1-4-13(12)9-15/h6-7,9,14,18H,1-5,8,10-11H2/t14-/m1/s1
InChIKeyJHRKIPDLCCQQSD-CQSZACIVSA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028920
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46420243
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764471
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-morpholin-4-ylethanone
CID 60652352
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 66261671
3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359333
[2-(hydroxymethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 43421306
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 119649621

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 66260868) is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CSc1ccc2c(c1)CCC2)N1CCC[C@@H]1CO.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is JHRKIPDLCCQQSD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO2S/c18-10-14-5-2-8-17(14)16(19)11-20-15-7-6-12-3-1-4-13(12)9-15/h6-7,9,14,18H,1-5,8,10-11H2/t14-/m1/s1.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 291.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 66260868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).