7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine

C13H19NS — CID 84623984

IUPAC7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCC1CNc2ccc(C(C)(C)C)cc2S1
InChIInChI=1S/C13H19NS/c1-9-8-14-11-6-5-10(13(2,3)4)7-12(11)15-9/h5-7,9,14H,8H2,1-4H3
InChIKeyHVYKHLMOYIBFEZ-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.89
Rot. Bonds

About 7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine

7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 84623984) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID84623984
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCC1CNc2ccc(C(C)(C)C)cc2S1
InChIInChI=1S/C13H19NS/c1-9-8-14-11-6-5-10(13(2,3)4)7-12(11)15-9/h5-7,9,14H,8H2,1-4H3
InChIKeyHVYKHLMOYIBFEZ-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84618469
(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 99716164
6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84619645
7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 90244467
2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine
CID 84630156
2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87548153
3,6-ditert-butyl-1,2,3,4-tetrahydroquinoline
CID 63386279
7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 126652820
3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 105356315
7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
CID 84634361
6-tert-butyl-4-methyl-3-propan-2-yl-2,3-dihydro-1H-quinoxaline
CID 84632629
3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106986085

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine (CID 84623984) is 7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine is CC1CNc2ccc(C(C)(C)C)cc2S1.
What is the InChIKey of 7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is HVYKHLMOYIBFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-9-8-14-11-6-5-10(13(2,3)4)7-12(11)15-9/h5-7,9,14H,8H2,1-4H3.
What are the key properties of 7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine?
7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 221.37 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 84623984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).