2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole

C113H127N11O4S18 — CID 159599562

About 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole

2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole (PubChem CID 159599562) has the molecular formula C113H127N11O4S18 and a molecular weight of 2280.54 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole
• PubChem CID: 159599562
• Molecular Formula: C113H127N11O4S18
• Molecular Weight: 2280.54 g/mol
• Exact Mass: 2277.50
• IUPAC Name: 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole
• SMILES: CC(C)(C)Sc1nc2ccccc2s1.CC(C)CSc1nc2ccccc2s1.CC(C)Oc1nc2ccccc2s1.CC(C)Sc1nc2ccccc2s1.CCC(C)Sc1nc2ccccc2s1.CCCCOc1nc2ccccc2s1.CCCCSc1nc2ccccc2s1.CCCOc1nc2ccccc2s1.CCCSc1nc2ccccc2s1.CCOc1nc2ccccc2s1.CCSc1nc2ccccc2s1
• InChI: InChI=1S/C11H13NOS.4C11H13NS2.2C10H11NOS.2C10H11NS2.C9H9NOS.C9H9NS2/c1-2-3-8-13-11-12-9-6-4-5-7-10(9)14-11;1-11(2,3)14-10-12-8-6-4-5-7-9(8)13-10;1-8(2)7-13-11-12-9-5-3-4-6-10(9)14-11;1-3-8(2)13-11-12-9-6-4-5-7-10(9)14-11;1-2-3-8-13-11-12-9-6-4-5-7-10(9)14-11;1-7(2)12-10-11-8-5-3-4-6-9(8)13-10;1-2-7-12-10-11-8-5-3-4-6-9(8)13-10;1-7(2)12-10-11-8-5-3-4-6-9(8)13-10;1-2-7-12-10-11-8-5-3-4-6-9(8)13-10;2*1-2-11-9-10-7-5-3-4-6-8(7)12-9/h4-7H,2-3,8H2,1H3;4-7H,1-3H3;3-6,8H,7H2,1-2H3;4-8H,3H2,1-2H3;4-7H,2-3,8H2,1H3;3-7H,1-2H3;3-6H,2,7H2,1H3;3-7H,1-2H3;3-6H,2,7H2,1H3;2*3-6H,2H2,1H3
• InChIKey: MLHGYLUKGXOWMV-UHFFFAOYSA-N
• XLogP: 39.95
• TPSA: 178.71 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2280.54
LogP ≤ 5	39.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole?

The IUPAC name of 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole (CID 159599562) is 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole.

What is the SMILES notation for 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole?

The canonical SMILES for 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole is CC(C)(C)Sc1nc2ccccc2s1.CC(C)CSc1nc2ccccc2s1.CC(C)Oc1nc2ccccc2s1.CC(C)Sc1nc2ccccc2s1.CCC(C)Sc1nc2ccccc2s1.CCCCOc1nc2ccccc2s1.CCCCSc1nc2ccccc2s1.CCCOc1nc2ccccc2s1.CCCSc1nc2ccccc2s1.CCOc1nc2ccccc2s1.CCSc1nc2ccccc2s1.

What is the InChIKey of 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole?

The InChIKey is MLHGYLUKGXOWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS.4C11H13NS2.2C10H11NOS.2C10H11NS2.C9H9NOS.C9H9NS2/c1-2-3-8-13-11-12-9-6-4-5-7-10(9)14-11;1-11(2,3)14-10-12-8-6-4-5-7-9(8)13-10;1-8(2)7-13-11-12-9-5-3-4-6-10(9)14-11;1-3-8(2)13-11-12-9-6-4-5-7-10(9)14-11;1-2-3-8-13-11-12-9-6-4-5-7-10(9)14-11;1-7(2)12-10-11-8-5-3-4-6-9(8)13-10;1-2-7-12-10-11-8-5-3-4-6-9(8)13-10;1-7(2)12-10-11-8-5-3-4-6-9(8)13-10;1-2-7-12-10-11-8-5-3-4-6-9(8)13-10;2*1-2-11-9-10-7-5-3-4-6-8(7)12-9/h4-7H,2-3,8H2,1H3;4-7H,1-3H3;3-6,8H,7H2,1-2H3;4-8H,3H2,1-2H3;4-7H,2-3,8H2,1H3;3-7H,1-2H3;3-6H,2,7H2,1H3;3-7H,1-2H3;3-6H,2,7H2,1H3;2*3-6H,2H2,1H3.

What are the key properties of 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole?

2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole has a molecular weight of 2280.54 g/mol, XLogP of 39.95, 29 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 159599562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).