1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone

C8H15NO2S — CID 14192038

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC1CO
InChIInChI=1S/C8H15NO2S/c1-12-6-8(11)9-4-2-3-7(9)5-10/h7,10H,2-6H2,1H3
InChIKeyVWWDUCROWWQBQM-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.33
Rot. Bonds3

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone (PubChem CID 14192038) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
PubChem CID14192038
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC1CO
InChIInChI=1S/C8H15NO2S/c1-12-6-8(11)9-4-2-3-7(9)5-10/h7,10H,2-6H2,1H3
InChIKeyVWWDUCROWWQBQM-UHFFFAOYSA-N
XLogP0.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone (CID 14192038) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is VWWDUCROWWQBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-12-6-8(11)9-4-2-3-7(9)5-10/h7,10H,2-6H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 189.28 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 14192038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).