1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one

C10H19NO2S — CID 130401719

IUPAC1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one
SMILESCC(C)SCCCC(=O)N1CC(O)C1
InChIInChI=1S/C10H19NO2S/c1-8(2)14-5-3-4-10(13)11-6-9(12)7-11/h8-9,12H,3-7H2,1-2H3
InChIKeyWDXFVQYMTJMGNK-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.11
Rot. Bonds5

About 1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one

1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one (PubChem CID 130401719) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one
PubChem CID130401719
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one
SMILESCC(C)SCCCC(=O)N1CC(O)C1
InChIInChI=1S/C10H19NO2S/c1-8(2)14-5-3-4-10(13)11-6-9(12)7-11/h8-9,12H,3-7H2,1-2H3
InChIKeyWDXFVQYMTJMGNK-UHFFFAOYSA-N
XLogP1.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one (CID 130401719) is 1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one is CC(C)SCCCC(=O)N1CC(O)C1.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one?
The InChIKey is WDXFVQYMTJMGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(2)14-5-3-4-10(13)11-6-9(12)7-11/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one?
1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one has a molecular weight of 217.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-4-propan-2-ylsulfanylbutan-1-one is sourced from PubChem (CID 130401719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).