2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide

C13H19NO2S — CID 84635002

IUPAC2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCc1ccc2c(c1C)N(C)CC(C)(C)S2(=O)=O
InChIInChI=1S/C13H19NO2S/c1-9-6-7-11-12(10(9)2)14(5)8-13(3,4)17(11,15)16/h6-7H,8H2,1-5H3
InChIKeyGTOYRFCVLCFHHY-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.31
Rot. Bonds

About 2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide

2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide (PubChem CID 84635002) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide
PubChem CID84635002
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCc1ccc2c(c1C)N(C)CC(C)(C)S2(=O)=O
InChIInChI=1S/C13H19NO2S/c1-9-6-7-11-12(10(9)2)14(5)8-13(3,4)17(11,15)16/h6-7H,8H2,1-5H3
InChIKeyGTOYRFCVLCFHHY-UHFFFAOYSA-N
XLogP2.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide
CID 84644770
1,3,3,7,8-pentamethyl-4H-quinoxalin-2-one
CID 84623091
(3,4,5,6-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)methanamine
CID 84640902
N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine
CID 18334625
5,6-dimethyl-3,4-dihydro-2,1λ6-benzoxathiine 1,1-dioxide
CID 142082706
1,3,3,9-tetramethyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 82241404
2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
CID 84633203
2-(2,5-dimethylphenyl)-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 82092286
3,3,5,6-tetramethyl-4-methylsulfonyl-1,2-dihydroquinoxaline
CID 84640819
10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide
CID 12052203
ruthenium;1,2,3,4-tetramethylbenzene
CID 158325243
tert-butyl 3,3,5,6-tetramethyl-2,4-dihydroquinoxaline-1-carboxylate
CID 84643830

Frequently Asked Questions

What is the IUPAC name of 2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide (CID 84635002) is 2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide is Cc1ccc2c(c1C)N(C)CC(C)(C)S2(=O)=O.
What is the InChIKey of 2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide?
The InChIKey is GTOYRFCVLCFHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-6-7-11-12(10(9)2)14(5)8-13(3,4)17(11,15)16/h6-7H,8H2,1-5H3.
What are the key properties of 2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide?
2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide has a molecular weight of 253.37 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 84635002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).