6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium

C9H9BrNS2+ — CID 171634620

IUPAC6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
SMILESCSc1sc2cc(Br)ccc2[n+]1C
InChIInChI=1S/C9H9BrNS2/c1-11-7-4-3-6(10)5-8(7)13-9(11)12-2/h3-5H,1-2H3/q+1
InChIKeyTUKBIKDNHYPFIH-UHFFFAOYSA-N
MW275.22 g/mol
LogP3.21
Rot. Bonds1

About 6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium

6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium (PubChem CID 171634620) has the molecular formula C9H9BrNS2+ and a molecular weight of 275.22 g/mol. Its IUPAC name is 6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
PubChem CID171634620
Molecular FormulaC9H9BrNS2+
Molecular Weight275.22 g/mol
Exact Mass273.94
IUPAC Name6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
SMILESCSc1sc2cc(Br)ccc2[n+]1C
InChIInChI=1S/C9H9BrNS2/c1-11-7-4-3-6(10)5-8(7)13-9(11)12-2/h3-5H,1-2H3/q+1
InChIKeyTUKBIKDNHYPFIH-UHFFFAOYSA-N
XLogP3.21
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
The IUPAC name of 6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium (CID 171634620) is 6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium is CSc1sc2cc(Br)ccc2[n+]1C.
What is the InChIKey of 6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
The InChIKey is TUKBIKDNHYPFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrNS2/c1-11-7-4-3-6(10)5-8(7)13-9(11)12-2/h3-5H,1-2H3/q+1.
What are the key properties of 6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium has a molecular weight of 275.22 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 171634620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).