(3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one

C14H18ClNO2S — CID 11948613

IUPAC(3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one
SMILESCCC(C)SN1C(=O)[C@H](OC)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C14H18ClNO2S/c1-4-9(2)19-16-12(13(18-3)14(16)17)10-7-5-6-8-11(10)15/h5-9,12-13H,4H2,1-3H3/t9?,12-,13+/m0/s1
InChIKeyJGCUPNAZXYNSLU-COKTVNPCSA-N
MW299.82 g/mol
LogP3.68
Rot. Bonds5

About (3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one

(3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one (PubChem CID 11948613) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is (3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one
PubChem CID11948613
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name(3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one
SMILESCCC(C)SN1C(=O)[C@H](OC)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C14H18ClNO2S/c1-4-9(2)19-16-12(13(18-3)14(16)17)10-7-5-6-8-11(10)15/h5-9,12-13H,4H2,1-3H3/t9?,12-,13+/m0/s1
InChIKeyJGCUPNAZXYNSLU-COKTVNPCSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one (CID 11948613) is (3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one is CCC(C)SN1C(=O)[C@H](OC)[C@@H]1c1ccccc1Cl.
What is the InChIKey of (3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one?
The InChIKey is JGCUPNAZXYNSLU-COKTVNPCSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-4-9(2)19-16-12(13(18-3)14(16)17)10-7-5-6-8-11(10)15/h5-9,12-13H,4H2,1-3H3/t9?,12-,13+/m0/s1.
What are the key properties of (3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one?
(3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one has a molecular weight of 299.82 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one is sourced from PubChem (CID 11948613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).