ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate

C14H16O4S — CID 18319512

IUPACethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1CCOc2c(SC)cccc2C1=O
InChIInChI=1S/C14H16O4S/c1-3-17-14(16)10-7-8-18-13-9(12(10)15)5-4-6-11(13)19-2/h4-6,10H,3,7-8H2,1-2H3
InChIKeyUFKVUOMVKKHWOA-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.55
Rot. Bonds3

About ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate

ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate (PubChem CID 18319512) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
PubChem CID18319512
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Nameethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1CCOc2c(SC)cccc2C1=O
InChIInChI=1S/C14H16O4S/c1-3-17-14(16)10-7-8-18-13-9(12(10)15)5-4-6-11(13)19-2/h4-6,10H,3,7-8H2,1-2H3
InChIKeyUFKVUOMVKKHWOA-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate (CID 18319512) is ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate is CCOC(=O)C1CCOc2c(SC)cccc2C1=O.
What is the InChIKey of ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
The InChIKey is UFKVUOMVKKHWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-3-17-14(16)10-7-8-18-13-9(12(10)15)5-4-6-11(13)19-2/h4-6,10H,3,7-8H2,1-2H3.
What are the key properties of ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).