4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline

C102H176N4O5S — CID 157101281

About 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline

4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline (PubChem CID 157101281) has the molecular formula C102H176N4O5S and a molecular weight of 1570.62 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

• Compound Name: 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
• PubChem CID: 157101281
• Molecular Formula: C102H176N4O5S
• Molecular Weight: 1570.62 g/mol
• Exact Mass: 1569.34
• IUPAC Name: 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1cnc2c(c1)CCCC2
• InChI: InChI=1S/4C9H11N.C9H10O.C9H10S.2C8H8O2.16C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;4*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;16*1-2/h3,5,7H,1-2,4,6H2;1-2,4,6,10H,3,5,7H2;5-7H,1-4H2;1-4,10H,5-7H2;2*1-4H,5-7H2;2*1-4H,5-6H2;16*1-2H3
• InChIKey: AFUDZBDZZRFHJV-UHFFFAOYSA-N
• XLogP: 30.96
• TPSA: 95.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1570.62
LogP ≤ 5	30.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline?

The IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline (CID 157101281) is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline.

What is the SMILES notation for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline?

The canonical SMILES for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1cnc2c(c1)CCCC2.

What is the InChIKey of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline?

The InChIKey is AFUDZBDZZRFHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H11N.C9H10O.C9H10S.2C8H8O2.16C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;4*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;16*1-2/h3,5,7H,1-2,4,6H2;1-2,4,6,10H,3,5,7H2;5-7H,1-4H2;1-4,10H,5-7H2;2*1-4H,5-7H2;2*1-4H,5-6H2;16*1-2H3.

What are the key properties of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline?

4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline has a molecular weight of 1570.62 g/mol, XLogP of 30.96, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 157101281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).