1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one

C11H21NO2S — CID 107036526

IUPAC1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCC(CCO)C1
InChIInChI=1S/C11H21NO2S/c1-8(2)10(15)11(14)12-5-3-9(7-12)4-6-13/h8-10,13,15H,3-7H2,1-2H3
InChIKeyIWIQIRWIAPMNGJ-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.17
Rot. Bonds4

About 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one (PubChem CID 107036526) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one
PubChem CID107036526
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCC(CCO)C1
InChIInChI=1S/C11H21NO2S/c1-8(2)10(15)11(14)12-5-3-9(7-12)4-6-13/h8-10,13,15H,3-7H2,1-2H3
InChIKeyIWIQIRWIAPMNGJ-UHFFFAOYSA-N
XLogP1.17
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.17
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-[3-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107023266
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide
CID 114797653
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 121200732
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoacetic acid
CID 104767982
4-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pentan-1-one
CID 114797469
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 113268931
4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 107214215
1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107037146
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 115746427
4-(2-aminoethyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-5-methylhexan-1-one
CID 114797462
2-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-5-methoxypentan-1-one
CID 114797556
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 107989683

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
The IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one (CID 107036526) is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
The canonical SMILES for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one is CC(C)C(S)C(=O)N1CCC(CCO)C1.
What is the InChIKey of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
The InChIKey is IWIQIRWIAPMNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8(2)10(15)11(14)12-5-3-9(7-12)4-6-13/h8-10,13,15H,3-7H2,1-2H3.
What are the key properties of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one has a molecular weight of 231.36 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one is sourced from PubChem (CID 107036526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).