6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine

C28H29NOS — CID 59572559

IUPAC6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1c(sc3c(C)cccc13)N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C28H29NOS/c1-16-11-12-22-23(13-16)30-25-21-10-8-9-17(2)26(21)31-27(25)29(22)24-18(3)14-20(15-19(24)4)28(5,6)7/h8-15H,1-7H3
InChIKeyXAOPEPVNLBMOST-UHFFFAOYSA-N
MW427.61 g/mol
LogP9.01
Rot. Bonds1

About 6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine

6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine (PubChem CID 59572559) has the molecular formula C28H29NOS and a molecular weight of 427.61 g/mol. Its IUPAC name is 6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine.

Molecular Properties

Compound Name6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine
PubChem CID59572559
Molecular FormulaC28H29NOS
Molecular Weight427.61 g/mol
Exact Mass427.20
IUPAC Name6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1c(sc3c(C)cccc13)N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C28H29NOS/c1-16-11-12-22-23(13-16)30-25-21-10-8-9-17(2)26(21)31-27(25)29(22)24-18(3)14-20(15-19(24)4)28(5,6)7/h8-15H,1-7H3
InChIKeyXAOPEPVNLBMOST-UHFFFAOYSA-N
XLogP9.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 59.01
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)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine?
The IUPAC name of 6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine (CID 59572559) is 6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine.
What is the SMILES notation for 6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine?
The canonical SMILES for 6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine is Cc1ccc2c(c1)Oc1c(sc3c(C)cccc13)N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine?
The InChIKey is XAOPEPVNLBMOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NOS/c1-16-11-12-22-23(13-16)30-25-21-10-8-9-17(2)26(21)31-27(25)29(22)24-18(3)14-20(15-19(24)4)28(5,6)7/h8-15H,1-7H3.
What are the key properties of 6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine?
6-(4-tert-butyl-2,6-dimethylphenyl)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine has a molecular weight of 427.61 g/mol, XLogP of 9.01, 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)-4,9-dimethyl-[1]benzothiolo[3,2-b][1,4]benzoxazine is sourced from PubChem (CID 59572559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).