8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide

C18H21NO2S — CID 166874014

IUPAC8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide
SMILESCC1NS(=O)Oc2c(-c3ccc(C(C)(C)C)cc3)cccc21
InChIInChI=1S/C18H21NO2S/c1-12-15-6-5-7-16(17(15)21-22(20)19-12)13-8-10-14(11-9-13)18(2,3)4/h5-12,19H,1-4H3
InChIKeyHCOVNUCDUHNXKT-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.27
Rot. Bonds1

About 8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide

8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide (PubChem CID 166874014) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide
PubChem CID166874014
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide
SMILESCC1NS(=O)Oc2c(-c3ccc(C(C)(C)C)cc3)cccc21
InChIInChI=1S/C18H21NO2S/c1-12-15-6-5-7-16(17(15)21-22(20)19-12)13-8-10-14(11-9-13)18(2,3)4/h5-12,19H,1-4H3
InChIKeyHCOVNUCDUHNXKT-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide
CID 166874051
bis[4-(4-tert-butylphenyl)-2-methyl-2,3-dihydro-1H-inden-1-yl]-dimethylsilane
CID 154597159
8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 163671230
8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 155664012
bis[4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-yl]-dimethylgermane
CID 22994910
bis[4-(4-tert-butylphenyl)-2-methyl-2,3-dihydro-1H-inden-1-yl]-cyclohexyl-methylsilane
CID 140789626
2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine
CID 11170198
4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one
CID 161452277
4-(4-tert-butylphenyl)-2-methyl-2,3-dihydro-1H-indene
CID 160681776
(3R)-3-[2-(4-tert-butylphenyl)phenyl]pyrrolidine
CID 143821603
bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride
CID 18420803
bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);zirconium(4+);dichloride
CID 18420921

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide?
The IUPAC name of 8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide (CID 166874014) is 8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide.
What is the SMILES notation for 8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide?
The canonical SMILES for 8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide is CC1NS(=O)Oc2c(-c3ccc(C(C)(C)C)cc3)cccc21.
What is the InChIKey of 8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide?
The InChIKey is HCOVNUCDUHNXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-12-15-6-5-7-16(17(15)21-22(20)19-12)13-8-10-14(11-9-13)18(2,3)4/h5-12,19H,1-4H3.
What are the key properties of 8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide?
8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide has a molecular weight of 315.44 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide is sourced from PubChem (CID 166874014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).