(3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one

C19H17NOS2 — CID 10735858

IUPAC(3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
SMILESCSN1C(=O)[C@H](SCc2ccccc2)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C19H17NOS2/c1-22-20-17(13-12-15-8-4-2-5-9-15)18(19(20)21)23-14-16-10-6-3-7-11-16/h2-11,17-18H,14H2,1H3/t17-,18-/m1/s1
InChIKeyZSWSJKVAPJEVAG-QZTJIDSGSA-N
MW339.49 g/mol
LogP3.83
Rot. Bonds4

About (3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one

(3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one (PubChem CID 10735858) has the molecular formula C19H17NOS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is (3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
PubChem CID10735858
Molecular FormulaC19H17NOS2
Molecular Weight339.49 g/mol
Exact Mass339.08
IUPAC Name(3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
SMILESCSN1C(=O)[C@H](SCc2ccccc2)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C19H17NOS2/c1-22-20-17(13-12-15-8-4-2-5-9-15)18(19(20)21)23-14-16-10-6-3-7-11-16/h2-11,17-18H,14H2,1H3/t17-,18-/m1/s1
InChIKeyZSWSJKVAPJEVAG-QZTJIDSGSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-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

Related Compounds

3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
CID 22892988
(3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione
CID 158475780
(3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one
CID 10537738
(3S,4R)-3-benzylsulfanyl-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 102101655
(3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
CID 10842473
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenylethynyl)-1-prop-2-ynylazetidin-2-one
CID 102414598
(3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one
CID 44586814
3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2888961
(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 875245
(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one
CID 95154271
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
(3S)-3-(2-phenylethynyl)oxolan-2-one
CID 125489360

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
The IUPAC name of (3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one (CID 10735858) is (3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one.
What is the SMILES notation for (3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
The canonical SMILES for (3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one is CSN1C(=O)[C@H](SCc2ccccc2)[C@H]1C#Cc1ccccc1.
What is the InChIKey of (3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
The InChIKey is ZSWSJKVAPJEVAG-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H17NOS2/c1-22-20-17(13-12-15-8-4-2-5-9-15)18(19(20)21)23-14-16-10-6-3-7-11-16/h2-11,17-18H,14H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
(3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one has a molecular weight of 339.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one is sourced from PubChem (CID 10735858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).