3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione

C19H19NOS2 — CID 52941500

IUPAC3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
SMILESCCC(C)c1ccc(-n2c(=S)oc3cc(C)ccc3c2=S)cc1
InChIInChI=1S/C19H19NOS2/c1-4-13(3)14-6-8-15(9-7-14)20-18(22)16-10-5-12(2)11-17(16)21-19(20)23/h5-11,13H,4H2,1-3H3
InChIKeyCBMJMYSYLJYGIU-UHFFFAOYSA-N
MW341.50 g/mol
LogP6.50
Rot. Bonds3

About 3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione

3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione (PubChem CID 52941500) has the molecular formula C19H19NOS2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
PubChem CID52941500
Molecular FormulaC19H19NOS2
Molecular Weight341.50 g/mol
Exact Mass341.09
IUPAC Name3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
SMILESCCC(C)c1ccc(-n2c(=S)oc3cc(C)ccc3c2=S)cc1
InChIInChI=1S/C19H19NOS2/c1-4-13(3)14-6-8-15(9-7-14)20-18(22)16-10-5-12(2)11-17(16)21-19(20)23/h5-11,13H,4H2,1-3H3
InChIKeyCBMJMYSYLJYGIU-UHFFFAOYSA-N
XLogP6.50
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione (CID 52941500) is 3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione is CCC(C)c1ccc(-n2c(=S)oc3cc(C)ccc3c2=S)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione?
The InChIKey is CBMJMYSYLJYGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS2/c1-4-13(3)14-6-8-15(9-7-14)20-18(22)16-10-5-12(2)11-17(16)21-19(20)23/h5-11,13H,4H2,1-3H3.
What are the key properties of 3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione?
3-(4-butan-2-ylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione has a molecular weight of 341.50 g/mol, XLogP of 6.50, 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-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 52941500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).