2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one

C9H17NO2S — CID 123880966

IUPAC2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one
SMILESCC1(S)CCN(C(=O)C(C)(C)O)C1
InChIInChI=1S/C9H17NO2S/c1-8(2,12)7(11)10-5-4-9(3,13)6-10/h12-13H,4-6H2,1-3H3
InChIKeyAHPXSTGXKNYLLK-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.68
Rot. Bonds1

About 2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one

2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one (PubChem CID 123880966) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one
PubChem CID123880966
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one
SMILESCC1(S)CCN(C(=O)C(C)(C)O)C1
InChIInChI=1S/C9H17NO2S/c1-8(2,12)7(11)10-5-4-9(3,13)6-10/h12-13H,4-6H2,1-3H3
InChIKeyAHPXSTGXKNYLLK-UHFFFAOYSA-N
XLogP0.68
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one (CID 123880966) is 2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one is CC1(S)CCN(C(=O)C(C)(C)O)C1.
What is the InChIKey of 2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one?
The InChIKey is AHPXSTGXKNYLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(2,12)7(11)10-5-4-9(3,13)6-10/h12-13H,4-6H2,1-3H3.
What are the key properties of 2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one?
2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one has a molecular weight of 203.31 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 123880966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).