ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate

C15H18O3S — CID 18319508

IUPACethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(SCC)c2OCC1
InChIInChI=1S/C15H18O3S/c1-3-17-15(16)12-8-9-18-14-11(10-12)6-5-7-13(14)19-4-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyGTWMCBPWKYMFPJ-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.53
Rot. Bonds4

About ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate

ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 18319508) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID18319508
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Nameethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(SCC)c2OCC1
InChIInChI=1S/C15H18O3S/c1-3-17-15(16)12-8-9-18-14-11(10-12)6-5-7-13(14)19-4-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyGTWMCBPWKYMFPJ-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 18319508) is ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2cccc(SCC)c2OCC1.
What is the InChIKey of ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is GTWMCBPWKYMFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-3-17-15(16)12-8-9-18-14-11(10-12)6-5-7-13(14)19-4-2/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 278.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).