1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone

C7H13NO2S — CID 62916550

IUPAC1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(O)C1
InChIInChI=1S/C7H13NO2S/c1-11-5-7(10)8-3-2-6(9)4-8/h6,9H,2-5H2,1H3
InChIKeyREZQKMRKMNYAIF-UHFFFAOYSA-N
MW175.25 g/mol
LogP-0.06
Rot. Bonds2

About 1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone

1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone (PubChem CID 62916550) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
PubChem CID62916550
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(O)C1
InChIInChI=1S/C7H13NO2S/c1-11-5-7(10)8-3-2-6(9)4-8/h6,9H,2-5H2,1H3
InChIKeyREZQKMRKMNYAIF-UHFFFAOYSA-N
XLogP-0.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone (CID 62916550) is 1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone is CSCC(=O)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
The InChIKey is REZQKMRKMNYAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-11-5-7(10)8-3-2-6(9)4-8/h6,9H,2-5H2,1H3.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone has a molecular weight of 175.25 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 62916550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).