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

C19H17NOS2 — CID 22892988

IUPAC3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
SMILESCSN1C(=O)C(SCc2ccccc2)C1C#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
InChIKeyZSWSJKVAPJEVAG-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.83
Rot. Bonds4

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

3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one (PubChem CID 22892988) has the molecular formula C19H17NOS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
PubChem CID22892988
Molecular FormulaC19H17NOS2
Molecular Weight339.49 g/mol
Exact Mass339.08
IUPAC Name3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
SMILESCSN1C(=O)C(SCc2ccccc2)C1C#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
InChIKeyZSWSJKVAPJEVAG-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
The IUPAC name of 3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one (CID 22892988) is 3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one.
What is the SMILES notation for 3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
The canonical SMILES for 3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one is CSN1C(=O)C(SCc2ccccc2)C1C#Cc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
The InChIKey is ZSWSJKVAPJEVAG-UHFFFAOYSA-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.
What are the key properties of 3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one?
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 3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one is sourced from PubChem (CID 22892988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).