6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione

C17H14FNOS2 — CID 52942430

IUPAC6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCC(C)c1ccc(-n2c(=S)oc3ccc(F)cc3c2=S)cc1
InChIInChI=1S/C17H14FNOS2/c1-10(2)11-3-6-13(7-4-11)19-16(21)14-9-12(18)5-8-15(14)20-17(19)22/h3-10H,1-2H3
InChIKeyRDJBOQRIUGNRIH-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.94
Rot. Bonds2

About 6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione

6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione (PubChem CID 52942430) has the molecular formula C17H14FNOS2 and a molecular weight of 331.44 g/mol. Its IUPAC name is 6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
PubChem CID52942430
Molecular FormulaC17H14FNOS2
Molecular Weight331.44 g/mol
Exact Mass331.05
IUPAC Name6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCC(C)c1ccc(-n2c(=S)oc3ccc(F)cc3c2=S)cc1
InChIInChI=1S/C17H14FNOS2/c1-10(2)11-3-6-13(7-4-11)19-16(21)14-9-12(18)5-8-15(14)20-17(19)22/h3-10H,1-2H3
InChIKeyRDJBOQRIUGNRIH-UHFFFAOYSA-N
XLogP5.94
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.94
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 6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione (CID 52942430) is 6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione is CC(C)c1ccc(-n2c(=S)oc3ccc(F)cc3c2=S)cc1.
What is the InChIKey of 6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The InChIKey is RDJBOQRIUGNRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNOS2/c1-10(2)11-3-6-13(7-4-11)19-16(21)14-9-12(18)5-8-15(14)20-17(19)22/h3-10H,1-2H3.
What are the key properties of 6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione has a molecular weight of 331.44 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 52942430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).