2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate

C14H15NO5S — CID 91290734

IUPAC2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate
SMILESCCSOC(=O)N1C(=O)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO5S/c1-2-21-20-14(18)15-11(8-12(15)16)13(17)19-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyVJJKSXLGXJNBAJ-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.14
Rot. Bonds5

About 2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate

2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate (PubChem CID 91290734) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate
PubChem CID91290734
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate
SMILESCCSOC(=O)N1C(=O)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO5S/c1-2-21-20-14(18)15-11(8-12(15)16)13(17)19-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyVJJKSXLGXJNBAJ-UHFFFAOYSA-N
XLogP2.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate (CID 91290734) is 2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate is CCSOC(=O)N1C(=O)CC1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate?
The InChIKey is VJJKSXLGXJNBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-2-21-20-14(18)15-11(8-12(15)16)13(17)19-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3.
What are the key properties of 2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate?
2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate has a molecular weight of 309.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-ethylsulfanyl 4-oxoazetidine-1,2-dicarboxylate is sourced from PubChem (CID 91290734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).