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

C10H19NO3S — CID 106671630

IUPAC2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
SMILESCCCCSCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C10H19NO3S/c1-2-3-4-15-7-10(14)11-5-8(12)9(13)6-11/h8-9,12-13H,2-7H2,1H3
InChIKeyYFBVUHWESUNCKR-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.08
Rot. Bonds5

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

2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone (PubChem CID 106671630) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
PubChem CID106671630
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
SMILESCCCCSCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C10H19NO3S/c1-2-3-4-15-7-10(14)11-5-8(12)9(13)6-11/h8-9,12-13H,2-7H2,1H3
InChIKeyYFBVUHWESUNCKR-UHFFFAOYSA-N
XLogP0.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.08
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

2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone
CID 63107491
1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228021
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone
CID 106671765
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid
CID 43092584
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-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118192
1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid
CID 63134117
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 146509986

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone (CID 106671630) is 2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone is CCCCSCC(=O)N1CC(O)C(O)C1.
What is the InChIKey of 2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
The InChIKey is YFBVUHWESUNCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-2-3-4-15-7-10(14)11-5-8(12)9(13)6-11/h8-9,12-13H,2-7H2,1H3.
What are the key properties of 2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone has a molecular weight of 233.33 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 106671630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).