5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide

C11H14BrNO2S — CID 140741511

IUPAC5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCCCN1C(C)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C11H14BrNO2S/c1-3-6-13-8(2)10-7-9(12)4-5-11(10)16(13,14)15/h4-5,7-8H,3,6H2,1-2H3
InChIKeyVVDCZASGLLIRIF-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.92
Rot. Bonds2

About 5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide

5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 140741511) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID140741511
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCCCN1C(C)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C11H14BrNO2S/c1-3-6-13-8(2)10-7-9(12)4-5-11(10)16(13,14)15/h4-5,7-8H,3,6H2,1-2H3
InChIKeyVVDCZASGLLIRIF-UHFFFAOYSA-N
XLogP2.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
CID 83050133
5-bromo-N-ethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43539624
6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539635
5-bromo-3-methyl-1-propyl-2,3-dihydroindole
CID 83960311
[3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium
CID 122529405
5-chloro-2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-3-ol
CID 16656057
5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 139304202
5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 47155920
6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43539638
ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate
CID 102470613
9-bromo-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
CID 118374570
2,7-dibromo-9-propylcarbazole;propane
CID 144652939

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide (CID 140741511) is 5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide is CCCN1C(C)c2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of 5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is VVDCZASGLLIRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-3-6-13-8(2)10-7-9(12)4-5-11(10)16(13,14)15/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide?
5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 304.21 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-propyl-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 140741511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).