3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine

C14H21NS — CID 84628238

IUPAC3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCCc1cccc2c1NC(C(C)(C)C)CS2
InChIInChI=1S/C14H21NS/c1-5-10-7-6-8-11-13(10)15-12(9-16-11)14(2,3)4/h6-8,12,15H,5,9H2,1-4H3
InChIKeyFMADXMMDFBUPRU-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.18
Rot. Bonds1

About 3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine

3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 84628238) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID84628238
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCCc1cccc2c1NC(C(C)(C)C)CS2
InChIInChI=1S/C14H21NS/c1-5-10-7-6-8-11-13(10)15-12(9-16-11)14(2,3)4/h6-8,12,15H,5,9H2,1-4H3
InChIKeyFMADXMMDFBUPRU-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine with MolForge

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Launch Full Analysis

Related Compounds

5-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84619205
3-(5-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine
CID 84628515
5-ethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84618476
(3-methyl-3,4-dihydro-2H-1,4-benzothiazin-5-yl)methanamine
CID 115095816
5-ethyl-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine
CID 84620981
2-(5-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanol
CID 84628945
2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol
CID 84634436
7-ethyl-2-methyl-2,3-dihydro-1H-indole
CID 22759546
2-methyl-1-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol
CID 117203047
4-tert-butyl-N-[(2-methylphenyl)methyl]-1,3-thiazinan-2-imine
CID 136848101
5-ethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84621585
N-methyl-1-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)methanamine
CID 84621166

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine (CID 84628238) is 3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine is CCc1cccc2c1NC(C(C)(C)C)CS2.
What is the InChIKey of 3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is FMADXMMDFBUPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-5-10-7-6-8-11-13(10)15-12(9-16-11)14(2,3)4/h6-8,12,15H,5,9H2,1-4H3.
What are the key properties of 3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine?
3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 235.40 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 84628238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).