6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine

C27H27NOS — CID 59572447

IUPAC6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine
SMILESCc1ccc2sc3c(c2c1)Oc1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C27H27NOS/c1-16-11-12-23-20(13-16)25-26(30-23)28(21-9-7-8-10-22(21)29-25)24-17(2)14-19(15-18(24)3)27(4,5)6/h7-15H,1-6H3
InChIKeyKVBDPZHMVCPEJT-UHFFFAOYSA-N
MW413.59 g/mol
LogP8.70
Rot. Bonds1

About 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine

6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine (PubChem CID 59572447) has the molecular formula C27H27NOS and a molecular weight of 413.59 g/mol. Its IUPAC name is 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine.

Molecular Properties

Compound Name6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine
PubChem CID59572447
Molecular FormulaC27H27NOS
Molecular Weight413.59 g/mol
Exact Mass413.18
IUPAC Name6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine
SMILESCc1ccc2sc3c(c2c1)Oc1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C27H27NOS/c1-16-11-12-23-20(13-16)25-26(30-23)28(21-9-7-8-10-22(21)29-25)24-17(2)14-19(15-18(24)3)27(4,5)6/h7-15H,1-6H3
InChIKeyKVBDPZHMVCPEJT-UHFFFAOYSA-N
XLogP8.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine?
The IUPAC name of 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine (CID 59572447) is 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine.
What is the SMILES notation for 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine?
The canonical SMILES for 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine is Cc1ccc2sc3c(c2c1)Oc1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine?
The InChIKey is KVBDPZHMVCPEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NOS/c1-16-11-12-23-20(13-16)25-26(30-23)28(21-9-7-8-10-22(21)29-25)24-17(2)14-19(15-18(24)3)27(4,5)6/h7-15H,1-6H3.
What are the key properties of 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine?
6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine has a molecular weight of 413.59 g/mol, XLogP of 8.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzothiolo[3,2-b][1,4]benzoxazine is sourced from PubChem (CID 59572447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).