(3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one

C18H19NO2S — CID 44586814

IUPAC(3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one
SMILESCSN1C(=O)[C@H](Oc2ccccc2)[C@@H]1CCc1ccccc1
InChIInChI=1S/C18H19NO2S/c1-22-19-16(13-12-14-8-4-2-5-9-14)17(18(19)20)21-15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/t16-,17+/m0/s1
InChIKeyAJWAWTOUCCHAIW-DLBZAZTESA-N
MW313.42 g/mol
LogP3.56
Rot. Bonds6

About (3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one

(3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one (PubChem CID 44586814) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one
PubChem CID44586814
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one
SMILESCSN1C(=O)[C@H](Oc2ccccc2)[C@@H]1CCc1ccccc1
InChIInChI=1S/C18H19NO2S/c1-22-19-16(13-12-14-8-4-2-5-9-14)17(18(19)20)21-15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/t16-,17+/m0/s1
InChIKeyAJWAWTOUCCHAIW-DLBZAZTESA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one (CID 44586814) is (3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one is CSN1C(=O)[C@H](Oc2ccccc2)[C@@H]1CCc1ccccc1.
What is the InChIKey of (3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one?
The InChIKey is AJWAWTOUCCHAIW-DLBZAZTESA-N. The full InChI is InChI=1S/C18H19NO2S/c1-22-19-16(13-12-14-8-4-2-5-9-14)17(18(19)20)21-15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one?
(3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one has a molecular weight of 313.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-methylsulfanyl-3-phenoxy-4-(2-phenylethyl)azetidin-2-one is sourced from PubChem (CID 44586814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).