3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one

C19H19NO2S — CID 50915191

IUPAC3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCCC(C)c1ccc(-n2c(=O)oc3cc(C)ccc3c2=S)cc1
InChIInChI=1S/C19H19NO2S/c1-4-13(3)14-6-8-15(9-7-14)20-18(23)16-10-5-12(2)11-17(16)22-19(20)21/h5-11,13H,4H2,1-3H3
InChIKeyWTAVUSWMAPUPEA-UHFFFAOYSA-N
MW325.43 g/mol
LogP5.14
Rot. Bonds3

About 3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one

3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 50915191) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID50915191
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCCC(C)c1ccc(-n2c(=O)oc3cc(C)ccc3c2=S)cc1
InChIInChI=1S/C19H19NO2S/c1-4-13(3)14-6-8-15(9-7-14)20-18(23)16-10-5-12(2)11-17(16)22-19(20)21/h5-11,13H,4H2,1-3H3
InChIKeyWTAVUSWMAPUPEA-UHFFFAOYSA-N
XLogP5.14
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one (CID 50915191) is 3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one is CCC(C)c1ccc(-n2c(=O)oc3cc(C)ccc3c2=S)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is WTAVUSWMAPUPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-4-13(3)14-6-8-15(9-7-14)20-18(23)16-10-5-12(2)11-17(16)22-19(20)21/h5-11,13H,4H2,1-3H3.
What are the key properties of 3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one?
3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 325.43 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-7-methyl-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 50915191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).