1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone

C10H19NO2S — CID 62372545

IUPAC1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)N1CCC(CO)C1
InChIInChI=1S/C10H19NO2S/c1-8(2)14-7-10(13)11-4-3-9(5-11)6-12/h8-9,12H,3-7H2,1-2H3
InChIKeyKYENZEOAJGJQSA-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.97
Rot. Bonds4

About 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone (PubChem CID 62372545) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone
PubChem CID62372545
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)N1CCC(CO)C1
InChIInChI=1S/C10H19NO2S/c1-8(2)14-7-10(13)11-4-3-9(5-11)6-12/h8-9,12H,3-7H2,1-2H3
InChIKeyKYENZEOAJGJQSA-UHFFFAOYSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone (CID 62372545) is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone is CC(C)SCC(=O)N1CCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone?
The InChIKey is KYENZEOAJGJQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(2)14-7-10(13)11-4-3-9(5-11)6-12/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone?
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone has a molecular weight of 217.33 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 62372545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).