3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one

C12H13NO2S — CID 143892155

IUPAC3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one
SMILESCCC1=C(SC)Oc2ccccc2C(=O)N1
InChIInChI=1S/C12H13NO2S/c1-3-9-12(16-2)15-10-7-5-4-6-8(10)11(14)13-9/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyVYGCJGXFOUPLSG-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.75
Rot. Bonds2

About 3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one

3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one (PubChem CID 143892155) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one
PubChem CID143892155
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one
SMILESCCC1=C(SC)Oc2ccccc2C(=O)N1
InChIInChI=1S/C12H13NO2S/c1-3-9-12(16-2)15-10-7-5-4-6-8(10)11(14)13-9/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyVYGCJGXFOUPLSG-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one?
The IUPAC name of 3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one (CID 143892155) is 3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one is CCC1=C(SC)Oc2ccccc2C(=O)N1.
What is the InChIKey of 3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one?
The InChIKey is VYGCJGXFOUPLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-9-12(16-2)15-10-7-5-4-6-8(10)11(14)13-9/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one?
3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one has a molecular weight of 235.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 143892155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).