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

C11H13NS3 — CID 10125295

IUPAC2-(butan-2-yldisulfanyl)-1,3-benzothiazole
SMILESCCC(C)SSc1nc2ccccc2s1
InChIInChI=1S/C11H13NS3/c1-3-8(2)14-15-11-12-9-6-4-5-7-10(9)13-11/h4-8H,3H2,1-2H3
InChIKeySEBPGRSSPNLOGD-UHFFFAOYSA-N
MW255.43 g/mol
LogP4.84
Rot. Bonds4

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

2-(butan-2-yldisulfanyl)-1,3-benzothiazole (PubChem CID 10125295) has the molecular formula C11H13NS3 and a molecular weight of 255.43 g/mol. Its IUPAC name is 2-(butan-2-yldisulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(butan-2-yldisulfanyl)-1,3-benzothiazole
PubChem CID10125295
Molecular FormulaC11H13NS3
Molecular Weight255.43 g/mol
Exact Mass255.02
IUPAC Name2-(butan-2-yldisulfanyl)-1,3-benzothiazole
SMILESCCC(C)SSc1nc2ccccc2s1
InChIInChI=1S/C11H13NS3/c1-3-8(2)14-15-11-12-9-6-4-5-7-10(9)13-11/h4-8H,3H2,1-2H3
InChIKeySEBPGRSSPNLOGD-UHFFFAOYSA-N
XLogP4.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 54.84
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 2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(butan-2-yldisulfanyl)-1,3-benzothiazole (CID 10125295) is 2-(butan-2-yldisulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(butan-2-yldisulfanyl)-1,3-benzothiazole is CCC(C)SSc1nc2ccccc2s1.
What is the InChIKey of 2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
The InChIKey is SEBPGRSSPNLOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS3/c1-3-8(2)14-15-11-12-9-6-4-5-7-10(9)13-11/h4-8H,3H2,1-2H3.
What are the key properties of 2-(butan-2-yldisulfanyl)-1,3-benzothiazole?
2-(butan-2-yldisulfanyl)-1,3-benzothiazole has a molecular weight of 255.43 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-yldisulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 10125295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).