1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone

C14H19NO3S — CID 106671247

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
SMILESO=C(CSCCc1ccccc1)N1CC(O)C(O)C1
InChIInChI=1S/C14H19NO3S/c16-12-8-15(9-13(12)17)14(18)10-19-7-6-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2
InChIKeyBXKMXDBBABVRCB-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.53
Rot. Bonds5

About 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone (PubChem CID 106671247) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
PubChem CID106671247
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
SMILESO=C(CSCCc1ccccc1)N1CC(O)C(O)C1
InChIInChI=1S/C14H19NO3S/c16-12-8-15(9-13(12)17)14(18)10-19-7-6-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2
InChIKeyBXKMXDBBABVRCB-UHFFFAOYSA-N
XLogP0.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63031975
1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 60956543
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 43422150
2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 106668266
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 43415653
2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106671630
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone
CID 106671765
2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889316
2-benzylsulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889317
1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
CID 106671457
N-[(3-hydroxycyclopentyl)methyl]-2-(2-phenylethylsulfanyl)acetamide
CID 103280293

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone (CID 106671247) is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone is O=C(CSCCc1ccccc1)N1CC(O)C(O)C1.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone?
The InChIKey is BXKMXDBBABVRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-12-8-15(9-13(12)17)14(18)10-19-7-6-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone?
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone has a molecular weight of 281.38 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone is sourced from PubChem (CID 106671247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).