1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene

C100H152O6S2 — CID 162156712

About 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene

1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene (PubChem CID 162156712) has the molecular formula C100H152O6S2 and a molecular weight of 1514.44 g/mol. Its IUPAC name is 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene
• PubChem CID: 162156712
• Molecular Formula: C100H152O6S2
• Molecular Weight: 1514.44 g/mol
• Exact Mass: 1513.10
• IUPAC Name: 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene
• SMILES: CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H12.C9H10O.C9H10S.C9H10.C8H8O2.C8H8O.C8H8S.C7H6O2.8C4H10/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;8*1-4(2)3/h1-2,5-6H,3-4,7-8H2;2*1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-4H,5-6H2;2*1-4H,5-6H2;1-4H,5H2;8*4H,1-3H3
• InChIKey: ZLXRAJVMGMEQBY-UHFFFAOYSA-N
• XLogP: 29.60
• TPSA: 55.38 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1514.44
LogP ≤ 5	29.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene (CID 162156712) is 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.

What is the InChIKey of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene?

The InChIKey is ZLXRAJVMGMEQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H10O.C9H10S.C9H10.C8H8O2.C8H8O.C8H8S.C7H6O2.8C4H10/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;8*1-4(2)3/h1-2,5-6H,3-4,7-8H2;2*1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-4H,5-6H2;2*1-4H,5-6H2;1-4H,5H2;8*4H,1-3H3.

What are the key properties of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene?

1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene has a molecular weight of 1514.44 g/mol, XLogP of 29.60, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;octakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 162156712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).