3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one

C18H16FNO2S — CID 52946201

IUPAC3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCC(C)(C)c1ccc(-n2c(=O)oc3ccc(F)cc3c2=S)cc1
InChIInChI=1S/C18H16FNO2S/c1-18(2,3)11-4-7-13(8-5-11)20-16(23)14-10-12(19)6-9-15(14)22-17(20)21/h4-10H,1-3H3
InChIKeyPQNFYXAADZKZED-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.75
Rot. Bonds1

About 3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one

3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 52946201) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID52946201
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Name3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCC(C)(C)c1ccc(-n2c(=O)oc3ccc(F)cc3c2=S)cc1
InChIInChI=1S/C18H16FNO2S/c1-18(2,3)11-4-7-13(8-5-11)20-16(23)14-10-12(19)6-9-15(14)22-17(20)21/h4-10H,1-3H3
InChIKeyPQNFYXAADZKZED-UHFFFAOYSA-N
XLogP4.75
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-3-(4-fluorophenyl)-3,4-dihydro-2H-1,3-benzoxazine
CID 938805
2-tert-butylphenyl 10H-phenothiazine-10-carboxylate
CID 24905655
7-Methyl-3-(4-sec-butylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 50915191
7-Chloro-3-(4-isopropylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52941237
3-(4-Isopropylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
CID 52941397
7-Methyl-3-(4-sec-butylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52941500
6-Bromo-3-(4-ethylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52942403
6-Fluoro-3-(4-isopropylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52942430
6-Chloro-3-(4-isopropylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52942450
6-Chloro-3-(4-sec-butylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52942500
3-(4-Tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
CID 52942761
6-Chloro-3-(4-ethylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52942839

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one (CID 52946201) is 3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one is CC(C)(C)c1ccc(-n2c(=O)oc3ccc(F)cc3c2=S)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is PQNFYXAADZKZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-18(2,3)11-4-7-13(8-5-11)20-16(23)14-10-12(19)6-9-15(14)22-17(20)21/h4-10H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one?
3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 329.40 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-fluoro-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 52946201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).