2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one

C18H13NO4S — CID 174137478

IUPAC2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
SMILESC=Cc1ccc(S)c(-c2nc3cc4c(cc3c(=O)o2)OCCO4)c1
InChIInChI=1S/C18H13NO4S/c1-2-10-3-4-16(24)12(7-10)17-19-13-9-15-14(21-5-6-22-15)8-11(13)18(20)23-17/h2-4,7-9,24H,1,5-6H2
InChIKeyJFKVPCQNAOBKEX-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.56
Rot. Bonds2

About 2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one

2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one (PubChem CID 174137478) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one.

Molecular Properties

Compound Name2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
PubChem CID174137478
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
SMILESC=Cc1ccc(S)c(-c2nc3cc4c(cc3c(=O)o2)OCCO4)c1
InChIInChI=1S/C18H13NO4S/c1-2-10-3-4-16(24)12(7-10)17-19-13-9-15-14(21-5-6-22-15)8-11(13)18(20)23-17/h2-4,7-9,24H,1,5-6H2
InChIKeyJFKVPCQNAOBKEX-UHFFFAOYSA-N
XLogP3.56
TPSA61.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The IUPAC name of 2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one (CID 174137478) is 2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one.
What is the SMILES notation for 2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The canonical SMILES for 2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one is C=Cc1ccc(S)c(-c2nc3cc4c(cc3c(=O)o2)OCCO4)c1.
What is the InChIKey of 2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The InChIKey is JFKVPCQNAOBKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S/c1-2-10-3-4-16(24)12(7-10)17-19-13-9-15-14(21-5-6-22-15)8-11(13)18(20)23-17/h2-4,7-9,24H,1,5-6H2.
What are the key properties of 2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one has a molecular weight of 339.37 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethenyl-2-sulfanylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one is sourced from PubChem (CID 174137478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).