2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium

C8H7BrINS2 — CID 139199933

IUPAC2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(S[I-]Br)sc2ccccc21
InChIInChI=1S/C8H7BrINS2/c1-11-6-4-2-3-5-7(6)12-8(11)13-10-9/h2-5H,1H3
InChIKeyKXYYBTNATOWVNS-UHFFFAOYSA-N
MW388.09 g/mol
LogP0.13
Rot. Bonds2

About 2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium

2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 139199933) has the molecular formula C8H7BrINS2 and a molecular weight of 388.09 g/mol. Its IUPAC name is 2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
PubChem CID139199933
Molecular FormulaC8H7BrINS2
Molecular Weight388.09 g/mol
Exact Mass386.82
IUPAC Name2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(S[I-]Br)sc2ccccc21
InChIInChI=1S/C8H7BrINS2/c1-11-6-4-2-3-5-7(6)12-8(11)13-10-9/h2-5H,1H3
InChIKeyKXYYBTNATOWVNS-UHFFFAOYSA-N
XLogP0.13
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.09
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-chloroiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
CID 139199932
2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
CID 139649482
3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide
CID 161296254
propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 3513840
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium
CID 139649479
6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
CID 171634620
ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
CID 139649475
2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
CID 4063051
bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate
CID 139649483
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium
CID 66648437
2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride
CID 72942601

Frequently Asked Questions

What is the IUPAC name of 2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium (CID 139199933) is 2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium is C[n+]1c(S[I-]Br)sc2ccccc21.
What is the InChIKey of 2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is KXYYBTNATOWVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrINS2/c1-11-6-4-2-3-5-7(6)12-8(11)13-10-9/h2-5H,1H3.
What are the key properties of 2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium?
2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 388.09 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 139199933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).