2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one

C13H16BrNO3S — CID 10736333

IUPAC2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCCBr
InChIInChI=1S/C13H16BrNO3S/c14-9-5-1-2-6-10-15-13(16)11-7-3-4-8-12(11)19(15,17)18/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyUIDYGIZHUADHJH-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.79
Rot. Bonds6

About 2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 10736333) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID10736333
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCCBr
InChIInChI=1S/C13H16BrNO3S/c14-9-5-1-2-6-10-15-13(16)11-7-3-4-8-12(11)19(15,17)18/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyUIDYGIZHUADHJH-UHFFFAOYSA-N
XLogP2.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 10316807
2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 3842968
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride
CID 131472183
2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 25018867
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 118724839

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 10736333) is 2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCCCCBr.
What is the InChIKey of 2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is UIDYGIZHUADHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-9-5-1-2-6-10-15-13(16)11-7-3-4-8-12(11)19(15,17)18/h3-4,7-8H,1-2,5-6,9-10H2.
What are the key properties of 2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 346.25 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 10736333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).