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

C11H12BrNS3 — CID 71562677

IUPAC4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole
SMILESCCC(C)SSc1nc2c(Br)cccc2s1
InChIInChI=1S/C11H12BrNS3/c1-3-7(2)15-16-11-13-10-8(12)5-4-6-9(10)14-11/h4-7H,3H2,1-2H3
InChIKeyNMAVUYXZNCDCBI-UHFFFAOYSA-N
MW334.33 g/mol
LogP5.60
Rot. Bonds4

About 4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole

4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole (PubChem CID 71562677) has the molecular formula C11H12BrNS3 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole
PubChem CID71562677
Molecular FormulaC11H12BrNS3
Molecular Weight334.33 g/mol
Exact Mass332.93
IUPAC Name4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole
SMILESCCC(C)SSc1nc2c(Br)cccc2s1
InChIInChI=1S/C11H12BrNS3/c1-3-7(2)15-16-11-13-10-8(12)5-4-6-9(10)14-11/h4-7H,3H2,1-2H3
InChIKeyNMAVUYXZNCDCBI-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
The IUPAC name of 4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole (CID 71562677) is 4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
The canonical SMILES for 4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole is CCC(C)SSc1nc2c(Br)cccc2s1.
What is the InChIKey of 4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
The InChIKey is NMAVUYXZNCDCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNS3/c1-3-7(2)15-16-11-13-10-8(12)5-4-6-9(10)14-11/h4-7H,3H2,1-2H3.
What are the key properties of 4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
4-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 4-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 71562677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).