1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone

C7H13NO2S — CID 129013066

IUPAC1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O)C[C@H]1CS
InChIInChI=1S/C7H13NO2S/c1-5(9)8-3-7(10)2-6(8)4-11/h6-7,10-11H,2-4H2,1H3/t6-,7+/m0/s1
InChIKeyBZBQIWSYYKJYCL-NKWVEPMBSA-N
MW175.25 g/mol
LogP-0.10
Rot. Bonds1

About 1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone

1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 129013066) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID129013066
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O)C[C@H]1CS
InChIInChI=1S/C7H13NO2S/c1-5(9)8-3-7(10)2-6(8)4-11/h6-7,10-11H,2-4H2,1H3/t6-,7+/m0/s1
InChIKeyBZBQIWSYYKJYCL-NKWVEPMBSA-N
XLogP-0.10
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-acetyl-4-hydroxypyrrolidin-2-yl)ethanone
CID 20687038
1-[(2R,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]ethanone
CID 58595355
(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxamide
CID 45116064
1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone
CID 90717040
(2S,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 66670441
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
CID 66057029
1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231
1-[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]ethanone
CID 93498601
3-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 130943841
methyl (2R,4S)-4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 162342085
3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 130685305

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone (CID 129013066) is 1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](O)C[C@H]1CS.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is BZBQIWSYYKJYCL-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5(9)8-3-7(10)2-6(8)4-11/h6-7,10-11H,2-4H2,1H3/t6-,7+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone?
1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 175.25 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-2-(sulfanylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129013066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).