1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone

C16H23NO2S — CID 75431165

IUPAC1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCCC1C(C)(C)O
InChIInChI=1S/C16H23NO2S/c1-12-7-4-5-8-13(12)20-11-15(18)17-10-6-9-14(17)16(2,3)19/h4-5,7-8,14,19H,6,9-11H2,1-3H3
InChIKeyDRMJHKNMOYWUQI-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.85
Rot. Bonds4

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

1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone (PubChem CID 75431165) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
PubChem CID75431165
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCCC1C(C)(C)O
InChIInChI=1S/C16H23NO2S/c1-12-7-4-5-8-13(12)20-11-15(18)17-10-6-9-14(17)16(2,3)19/h4-5,7-8,14,19H,6,9-11H2,1-3H3
InChIKeyDRMJHKNMOYWUQI-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.85
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
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119435336
2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
CID 61011351
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119435335
(2R)-2-hydroxy-1-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 97330210
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 102738025
(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
2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
CID 134021519
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430534
1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119560859
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone (CID 75431165) is 1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone is Cc1ccccc1SCC(=O)N1CCCC1C(C)(C)O.
What is the InChIKey of 1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is DRMJHKNMOYWUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-7-4-5-8-13(12)20-11-15(18)17-10-6-9-14(17)16(2,3)19/h4-5,7-8,14,19H,6,9-11H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 293.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 75431165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).