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

C9H17NO4S — CID 106671765

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone
SMILESCOCCSCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C9H17NO4S/c1-14-2-3-15-6-9(13)10-4-7(11)8(12)5-10/h7-8,11-12H,2-6H2,1H3
InChIKeyCYADFZVGNQHANT-UHFFFAOYSA-N
MW235.30 g/mol
LogP-1.07
Rot. Bonds5

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

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone (PubChem CID 106671765) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone
PubChem CID106671765
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone
SMILESCOCCSCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C9H17NO4S/c1-14-2-3-15-6-9(13)10-4-7(11)8(12)5-10/h7-8,11-12H,2-6H2,1H3
InChIKeyCYADFZVGNQHANT-UHFFFAOYSA-N
XLogP-1.07
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydroxypyrrolidin-1-yl)-3-methoxypropan-1-one
CID 106671129
2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106671630
2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 106668266
1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
CID 106671457
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyethylsulfanyl)ethanone
CID 63764318
methyl 2-[4-[2-(2-methoxyethylsulfanyl)acetyl]morpholin-2-yl]acetate
CID 79806978
ethyl 1-[2-(2-methoxyethylsulfanyl)acetyl]piperidine-4-carboxylate
CID 43424038
2-(2-methoxyethylsulfanyl)acetamide;hydrochloride
CID 88501364
2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone
CID 63107491
(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 78921993
N-cyclopentyloxy-2-(2-methoxyethylsulfanyl)acetamide
CID 83207353

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone (CID 106671765) is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone is COCCSCC(=O)N1CC(O)C(O)C1.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone?
The InChIKey is CYADFZVGNQHANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-14-2-3-15-6-9(13)10-4-7(11)8(12)5-10/h7-8,11-12H,2-6H2,1H3.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone?
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone has a molecular weight of 235.30 g/mol, XLogP of -1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone is sourced from PubChem (CID 106671765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).