2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole

C78H96N2O6S2 — CID 161256585

About 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole

2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole (PubChem CID 161256585) has the molecular formula C78H96N2O6S2 and a molecular weight of 1221.77 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole
• PubChem CID: 161256585
• Molecular Formula: C78H96N2O6S2
• Molecular Weight: 1221.77 g/mol
• Exact Mass: 1220.67
• IUPAC Name: 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole
• SMILES: C.C.C1=C2COCCC2=NC1.c1cc2c([nH]1)CCOC2.c1cc2c(s1)CCCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H12.2C9H10O.C9H10S.C9H10.C8H8O2.C8H10S.2C7H9NO.2CH4/c1-2-6-10-8-4-3-7-9(10)5-1;3*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;1-2-4-8-7(3-1)5-6-9-8;2*1-3-8-7-2-4-9-5-6(1)7;;/h1-2,5-6H,3-4,7-8H2;3*1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-4H,5-6H2;5-6H,1-4H2;1H,2-5H2;1,3,8H,2,4-5H2;2*1H4
• InChIKey: VBZRCHOJUAFRHH-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 83.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.77
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole?

The IUPAC name of 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole (CID 161256585) is 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole is C.C.C1=C2COCCC2=NC1.c1cc2c([nH]1)CCOC2.c1cc2c(s1)CCCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)OCCO2.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole?

The InChIKey is VBZRCHOJUAFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.2C9H10O.C9H10S.C9H10.C8H8O2.C8H10S.2C7H9NO.2CH4/c1-2-6-10-8-4-3-7-9(10)5-1;3*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;1-2-4-8-7(3-1)5-6-9-8;2*1-3-8-7-2-4-9-5-6(1)7;;/h1-2,5-6H,3-4,7-8H2;3*1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-4H,5-6H2;5-6H,1-4H2;1H,2-5H2;1,3,8H,2,4-5H2;2*1H4.

What are the key properties of 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole?

2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole has a molecular weight of 1221.77 g/mol, XLogP of 18.72, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;3,4-dihydro-2H-thiochromene;methane;4,5,6,7-tetrahydro-1-benzothiophene;1,2,3,4-tetrahydronaphthalene;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole;2,4,6,7-tetrahydropyrano[4,3-b]pyrrole is sourced from PubChem (CID 161256585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).