1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane)

C78H106N6O4S4 — CID 160918390

About 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane)

1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane) (PubChem CID 160918390) has the molecular formula C78H106N6O4S4 and a molecular weight of 1320.01 g/mol. Its IUPAC name is 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane).

Molecular Properties

• Compound Name: 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane)
• PubChem CID: 160918390
• Molecular Formula: C78H106N6O4S4
• Molecular Weight: 1320.01 g/mol
• Exact Mass: 1318.72
• IUPAC Name: 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane)
• SMILES: C1=Cc2ccccc2NC1.CC(C)(C)C1=CSC2N=CSC12.CC(C)(C)c1cccc2ncsc12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1csc2ncccc12.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H14N2.2C11H13NS.C9H13NS2.C9H9N.C8H8O2.C7H6O2.3C4H10/c1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-11(2,3)9-7-13-10-8(9)5-4-6-12-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-9(2,3)6-4-11-8-7(6)12-5-10-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;3*1-4(2)3/h4-8H,1-3H3;2*4-7H,1-3H3;4-5,7-8H,1-3H3;1-6,10H,7H2;1-4H,5-6H2;1-4H,5H2;3*4H,1-3H3
• InChIKey: SRSBBRFMHMKVOS-UHFFFAOYSA-N
• XLogP: 22.94
• TPSA: 104.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.01
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane)?

The IUPAC name of 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane) (CID 160918390) is 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane).

What is the SMILES notation for 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane)?

The canonical SMILES for 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane) is C1=Cc2ccccc2NC1.CC(C)(C)C1=CSC2N=CSC12.CC(C)(C)c1cccc2ncsc12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1csc2ncccc12.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.

What is the InChIKey of 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane)?

The InChIKey is SRSBBRFMHMKVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.2C11H13NS.C9H13NS2.C9H9N.C8H8O2.C7H6O2.3C4H10/c1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-11(2,3)9-7-13-10-8(9)5-4-6-12-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-9(2,3)6-4-11-8-7(6)12-5-10-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;3*1-4(2)3/h4-8H,1-3H3;2*4-7H,1-3H3;4-5,7-8H,1-3H3;1-6,10H,7H2;1-4H,5-6H2;1-4H,5H2;3*4H,1-3H3.

What are the key properties of 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane)?

1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane) has a molecular weight of 1320.01 g/mol, XLogP of 22.94, 0 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane) is sourced from PubChem (CID 160918390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).