6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine

C95H128F5N3O9S — CID 159128075

About 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine

6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine (PubChem CID 159128075) has the molecular formula C95H128F5N3O9S and a molecular weight of 1583.14 g/mol. Its IUPAC name is 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine.

Molecular Properties

• Compound Name: 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine
• PubChem CID: 159128075
• Molecular Formula: C95H128F5N3O9S
• Molecular Weight: 1583.14 g/mol
• Exact Mass: 1581.93
• IUPAC Name: 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine
• SMILES: CC(C)(C)OC(=O)N1CCc2c(cccc2C(C)(C)C)C1.CC(C)(C)c1ccc2c(c1)CCCC2.CC(C)(C)c1ccc2c(c1)NC(=O)CS2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)C(C)(F)O2.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCCC2(C)C
• InChI: InChI=1S/C18H27NO2.C15H22O.C14H20.C13H15F3O2.C12H15NOS.C12H17NO.C11H12F2O2/c1-17(2,3)15-9-7-8-13-12-19(11-10-14(13)15)16(20)21-18(4,5)6;1-14(2,3)11-6-7-12-13(10-11)16-9-8-15(12,4)5;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-11(2,3)8-5-6-9-10(7-8)18-13(15,16)12(4,14)17-9;1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8/h7-9H,10-12H2,1-6H3;6-7,10H,8-9H2,1-5H3;8-10H,4-7H2,1-3H3;5-7H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);4-5,8,13H,6-7H2,1-3H3;4-6H,1-3H3
• InChIKey: KGNKOZBDRQZNAE-UHFFFAOYSA-N
• XLogP: 25.34
• TPSA: 126.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.14
LogP ≤ 5	25.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine?

The IUPAC name of 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine (CID 159128075) is 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine.

What is the SMILES notation for 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine?

The canonical SMILES for 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine is CC(C)(C)OC(=O)N1CCc2c(cccc2C(C)(C)C)C1.CC(C)(C)c1ccc2c(c1)CCCC2.CC(C)(C)c1ccc2c(c1)NC(=O)CS2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)C(C)(F)O2.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCCC2(C)C.

What is the InChIKey of 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine?

The InChIKey is KGNKOZBDRQZNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.C15H22O.C14H20.C13H15F3O2.C12H15NOS.C12H17NO.C11H12F2O2/c1-17(2,3)15-9-7-8-13-12-19(11-10-14(13)15)16(20)21-18(4,5)6;1-14(2,3)11-6-7-12-13(10-11)16-9-8-15(12,4)5;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-11(2,3)8-5-6-9-10(7-8)18-13(15,16)12(4,14)17-9;1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8/h7-9H,10-12H2,1-6H3;6-7,10H,8-9H2,1-5H3;8-10H,4-7H2,1-3H3;5-7H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);4-5,8,13H,6-7H2,1-3H3;4-6H,1-3H3.

What are the key properties of 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine?

6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine has a molecular weight of 1583.14 g/mol, XLogP of 25.34, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-4H-1,4-benzothiazin-3-one;tert-butyl 5-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-4,4-dimethyl-2,3-dihydrochromene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-2,3,3-trifluoro-2-methyl-1,4-benzodioxine is sourced from PubChem (CID 159128075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).