5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole

C11H12BrNS3 — CID 71562689

IUPAC5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole
SMILESCCC(C)SSc1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H12BrNS3/c1-3-7(2)15-16-11-13-9-6-8(12)4-5-10(9)14-11/h4-7H,3H2,1-2H3
InChIKeyXMHKMGRUQFLFRJ-UHFFFAOYSA-N
MW334.33 g/mol
LogP5.60
Rot. Bonds4

About 5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole

5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole (PubChem CID 71562689) has the molecular formula C11H12BrNS3 and a molecular weight of 334.33 g/mol. Its IUPAC name is 5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole
PubChem CID71562689
Molecular FormulaC11H12BrNS3
Molecular Weight334.33 g/mol
Exact Mass332.93
IUPAC Name5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole
SMILESCCC(C)SSc1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H12BrNS3/c1-3-7(2)15-16-11-13-9-6-8(12)4-5-10(9)14-11/h4-7H,3H2,1-2H3
InChIKeyXMHKMGRUQFLFRJ-UHFFFAOYSA-N
XLogP5.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.33
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875370
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
5-bromo-N-pentan-2-yl-1,3-benzothiazol-2-amine
CID 43306540
2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole
CID 59008381
5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 166999244
3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 166067065
5-bromo-2-(2-methyl-4-methylidenehex-2-en-3-yl)-1,3-benzothiazole
CID 145202206
2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
CID 145202085
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide
CID 54959098
N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43306522
N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79268424
1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865346

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
The IUPAC name of 5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole (CID 71562689) is 5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
The canonical SMILES for 5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole is CCC(C)SSc1nc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
The InChIKey is XMHKMGRUQFLFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNS3/c1-3-7(2)15-16-11-13-9-6-8(12)4-5-10(9)14-11/h4-7H,3H2,1-2H3.
What are the key properties of 5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole has a molecular weight of 334.33 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 71562689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).