(3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one

C26H27NOS2 — CID 10884565

About (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one

(3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one (PubChem CID 10884565) has the molecular formula C26H27NOS2 and a molecular weight of 433.64 g/mol. Its IUPAC name is (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one
• PubChem CID: 10884565
• Molecular Formula: C26H27NOS2
• Molecular Weight: 433.64 g/mol
• Exact Mass: 433.15
• IUPAC Name: (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one
• SMILES: CC[C@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1C(Sc1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C26H27NOS2/c1-3-23-24(27(25(23)28)19(2)20-13-7-4-8-14-20)26(29-21-15-9-5-10-16-21)30-22-17-11-6-12-18-22/h4-19,23-24,26H,3H2,1-2H3/t19-,23+,24-/m0/s1
• InChIKey: OCNIQHUIMLSPTM-IEXUWNMDSA-N
• XLogP: 6.90
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.64
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one?

The IUPAC name of (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one (CID 10884565) is (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one.

What is the SMILES notation for (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one?

The canonical SMILES for (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one is CC[C@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1C(Sc1ccccc1)Sc1ccccc1.

What is the InChIKey of (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one?

The InChIKey is OCNIQHUIMLSPTM-IEXUWNMDSA-N. The full InChI is InChI=1S/C26H27NOS2/c1-3-23-24(27(25(23)28)19(2)20-13-7-4-8-14-20)26(29-21-15-9-5-10-16-21)30-22-17-11-6-12-18-22/h4-19,23-24,26H,3H2,1-2H3/t19-,23+,24-/m0/s1.

What are the key properties of (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one?

(3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one has a molecular weight of 433.64 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one is sourced from PubChem (CID 10884565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).