2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one

C12H15NO2S — CID 82355428

IUPAC2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one
SMILESCCSc1ccc2c(c1)NC(=O)C(CC)O2
InChIInChI=1S/C12H15NO2S/c1-3-10-12(14)13-9-7-8(16-4-2)5-6-11(9)15-10/h5-7,10H,3-4H2,1-2H3,(H,13,14)
InChIKeyNOCJXWPSYBZBHB-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.91
Rot. Bonds3

About 2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one

2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one (PubChem CID 82355428) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one
PubChem CID82355428
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one
SMILESCCSc1ccc2c(c1)NC(=O)C(CC)O2
InChIInChI=1S/C12H15NO2S/c1-3-10-12(14)13-9-7-8(16-4-2)5-6-11(9)15-10/h5-7,10H,3-4H2,1-2H3,(H,13,14)
InChIKeyNOCJXWPSYBZBHB-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one (CID 82355428) is 2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one is CCSc1ccc2c(c1)NC(=O)C(CC)O2.
What is the InChIKey of 2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is NOCJXWPSYBZBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-10-12(14)13-9-7-8(16-4-2)5-6-11(9)15-10/h5-7,10H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one?
2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 237.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82355428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).