1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone

C13H17NO3S — CID 79029321

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CC[C@H](O)C2)cc1
InChIInChI=1S/C13H17NO3S/c1-17-11-2-4-12(5-3-11)18-9-13(16)14-7-6-10(15)8-14/h2-5,10,15H,6-9H2,1H3/t10-/m0/s1
InChIKeyYYOOELRTVNCQIN-JTQLQIEISA-N
MW267.35 g/mol
LogP1.38
Rot. Bonds4

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone (PubChem CID 79029321) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
PubChem CID79029321
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CC[C@H](O)C2)cc1
InChIInChI=1S/C13H17NO3S/c1-17-11-2-4-12(5-3-11)18-9-13(16)14-7-6-10(15)8-14/h2-5,10,15H,6-9H2,1H3/t10-/m0/s1
InChIKeyYYOOELRTVNCQIN-JTQLQIEISA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 119639176
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 97033127
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 71922615
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 134049356
2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800950
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
(3S)-3-hydroxy-N-[4-(4-methoxyphenyl)sulfanylphenyl]pyrrolidine-1-carboxamide
CID 124567707
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 43393323
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone (CID 79029321) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)N2CC[C@H](O)C2)cc1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The InChIKey is YYOOELRTVNCQIN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO3S/c1-17-11-2-4-12(5-3-11)18-9-13(16)14-7-6-10(15)8-14/h2-5,10,15H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone has a molecular weight of 267.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 79029321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).