3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one

C10H19NO2S — CID 67722797

IUPAC3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one
SMILESCCCCCSC1NC(=O)C1C(C)O
InChIInChI=1S/C10H19NO2S/c1-3-4-5-6-14-10-8(7(2)12)9(13)11-10/h7-8,10,12H,3-6H2,1-2H3,(H,11,13)
InChIKeyLXGFFXIOHAQGOU-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.36
Rot. Bonds6

About 3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one

3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one (PubChem CID 67722797) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one
PubChem CID67722797
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one
SMILESCCCCCSC1NC(=O)C1C(C)O
InChIInChI=1S/C10H19NO2S/c1-3-4-5-6-14-10-8(7(2)12)9(13)11-10/h7-8,10,12H,3-6H2,1-2H3,(H,11,13)
InChIKeyLXGFFXIOHAQGOU-UHFFFAOYSA-N
XLogP1.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
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 3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one?
The IUPAC name of 3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one (CID 67722797) is 3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one.
What is the SMILES notation for 3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one?
The canonical SMILES for 3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one is CCCCCSC1NC(=O)C1C(C)O.
What is the InChIKey of 3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one?
The InChIKey is LXGFFXIOHAQGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-4-5-6-14-10-8(7(2)12)9(13)11-10/h7-8,10,12H,3-6H2,1-2H3,(H,11,13).
What are the key properties of 3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one?
3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one has a molecular weight of 217.33 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-4-pentylsulfanylazetidin-2-one is sourced from PubChem (CID 67722797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).