ethyl 5-oxo-2H-thiepine-4-carboxylate

C9H10O3S — CID 172801638

IUPACethyl 5-oxo-2H-thiepine-4-carboxylate
SMILESCCOC(=O)C1=CCSC=CC1=O
InChIInChI=1S/C9H10O3S/c1-2-12-9(11)7-3-5-13-6-4-8(7)10/h3-4,6H,2,5H2,1H3
InChIKeyQYFVBCTYMGTPDK-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.31
Rot. Bonds2

About ethyl 5-oxo-2H-thiepine-4-carboxylate

ethyl 5-oxo-2H-thiepine-4-carboxylate (PubChem CID 172801638) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is ethyl 5-oxo-2H-thiepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2H-thiepine-4-carboxylate
PubChem CID172801638
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Nameethyl 5-oxo-2H-thiepine-4-carboxylate
SMILESCCOC(=O)C1=CCSC=CC1=O
InChIInChI=1S/C9H10O3S/c1-2-12-9(11)7-3-5-13-6-4-8(7)10/h3-4,6H,2,5H2,1H3
InChIKeyQYFVBCTYMGTPDK-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2H-thiepine-4-carboxylate?
The IUPAC name of ethyl 5-oxo-2H-thiepine-4-carboxylate (CID 172801638) is ethyl 5-oxo-2H-thiepine-4-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2H-thiepine-4-carboxylate?
The canonical SMILES for ethyl 5-oxo-2H-thiepine-4-carboxylate is CCOC(=O)C1=CCSC=CC1=O.
What is the InChIKey of ethyl 5-oxo-2H-thiepine-4-carboxylate?
The InChIKey is QYFVBCTYMGTPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-2-12-9(11)7-3-5-13-6-4-8(7)10/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 5-oxo-2H-thiepine-4-carboxylate?
ethyl 5-oxo-2H-thiepine-4-carboxylate has a molecular weight of 198.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-2H-thiepine-4-carboxylate is sourced from PubChem (CID 172801638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).