1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone

C7H13NO3S — CID 167101196

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone
SMILESCSOCC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C7H13NO3S/c1-12-11-5-7(10)8-3-2-6(9)4-8/h6,9H,2-5H2,1H3/t6-/m0/s1
InChIKeyGAVIFZFAINCHED-LURJTMIESA-N
MW191.25 g/mol
LogP-0.13
Rot. Bonds3

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone (PubChem CID 167101196) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone
PubChem CID167101196
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone
SMILESCSOCC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C7H13NO3S/c1-12-11-5-7(10)8-3-2-6(9)4-8/h6,9H,2-5H2,1H3/t6-/m0/s1
InChIKeyGAVIFZFAINCHED-LURJTMIESA-N
XLogP-0.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone
CID 173206552
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 130920541
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone
CID 111560893
S-methyl 3-hydroxypyrrolidine-1-carbothioate
CID 91263437
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
2-cyclohexa-2,5-dien-1-ylperoxy-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 91053535
1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107028868
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone
CID 79030084
3-ethoxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66291781
1-(3-hydroxypyrrolidin-1-yl)-2-(propylamino)ethanone
CID 62943798
N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 66291157
N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]acetamide
CID 62917262

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone (CID 167101196) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone is CSOCC(=O)N1CC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone?
The InChIKey is GAVIFZFAINCHED-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO3S/c1-12-11-5-7(10)8-3-2-6(9)4-8/h6,9H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone has a molecular weight of 191.25 g/mol, XLogP of -0.13, 3 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-methylsulfanyloxyethanone is sourced from PubChem (CID 167101196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).