1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline

C117H182N8O6S3 — CID 158423522

About 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline

1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline (PubChem CID 158423522) has the molecular formula C117H182N8O6S3 and a molecular weight of 1892.99 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline
• PubChem CID: 158423522
• Molecular Formula: C117H182N8O6S3
• Molecular Weight: 1892.99 g/mol
• Exact Mass: 1891.33
• IUPAC Name: 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline
• SMILES: C.C=S1(=O)Cc2ccccc2N1.C=S1(=O)Nc2ccccc2N1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/C9H11N.C9H7N.C8H9NOS.C8H9N.C8H7N.C8H8O2.C7H8N2OS.C7H5NS.C7H6O2.9C5H12.CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-11(10)6-7-4-2-3-5-8(7)9-11;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-11(10)8-6-4-2-3-5-7(6)9-11;2*1-2-4-7-6(3-1)8-5-9-7;9*1-5(2,3)4;/h1-2,4,6,10H,3,5,7H2;1-7H;2-5H,1,6H2,(H,9,10);1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;2-5H,1H2,(H2,8,9,10);1-5H;1-4H,5H2;9*1-4H3;1H4
• InChIKey: HATSPHLSBBTMSE-UHFFFAOYSA-N
• XLogP: 34.69
• TPSA: 172.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1892.99
LogP ≤ 5	34.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline (CID 158423522) is 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline is C.C=S1(=O)Cc2ccccc2N1.C=S1(=O)Nc2ccccc2N1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2scnc2c1.

What is the InChIKey of 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline?

The InChIKey is HATSPHLSBBTMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H7N.C8H9NOS.C8H9N.C8H7N.C8H8O2.C7H8N2OS.C7H5NS.C7H6O2.9C5H12.CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-11(10)6-7-4-2-3-5-8(7)9-11;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-11(10)8-6-4-2-3-5-7(6)9-11;2*1-2-4-7-6(3-1)8-5-9-7;9*1-5(2,3)4;/h1-2,4,6,10H,3,5,7H2;1-7H;2-5H,1,6H2,(H,9,10);1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;2-5H,1H2,(H2,8,9,10);1-5H;1-4H,5H2;9*1-4H3;1H4.

What are the key properties of 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline?

1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline has a molecular weight of 1892.99 g/mol, XLogP of 34.69, 0 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158423522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).