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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Related Compounds

ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 70121974
ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 82239917
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
CID 82246299
ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate
CID 110479329
ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
CID 82243513
ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
CID 82252135
ethyl 8-methoxy-4-oxo-2,3-dihydro-1H-quinoline-3-carboxylate
CID 141043636
ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 25272250
ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 102165448
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate
CID 23157134

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).