4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

C175H299N5O7S4 — CID 165016041

About 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (PubChem CID 165016041) has the molecular formula C175H299N5O7S4 and a molecular weight of 2713.61 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
• PubChem CID: 165016041
• Molecular Formula: C175H299N5O7S4
• Molecular Weight: 2713.61 g/mol
• Exact Mass: 2711.21
• IUPAC Name: 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCO2.c1cnc2c(c1)CCC2
• InChI: InChI=1S/2C9H11N.3C9H10O.3C9H10S.3C8H9N.C8H8O2.C8H8S.C7H6O2.28C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-9-8(7)5-1;1-2-7-4-5-9-6-8(7)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;28*1-2/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;2*1-4H,5-7H2;1-2,4,6H,3,5,7H2;2*1-4H,5-7H2;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5H2;28*1-2H3
• InChIKey: KKWUXNKEUOKVCX-UHFFFAOYSA-N
• XLogP: 55.42
• TPSA: 126.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2713.61
LogP ≤ 5	55.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (CID 165016041) is 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCO2.c1cnc2c(c1)CCC2.

What is the InChIKey of 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

The InChIKey is KKWUXNKEUOKVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.3C9H10O.3C9H10S.3C8H9N.C8H8O2.C8H8S.C7H6O2.28C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-9-8(7)5-1;1-2-7-4-5-9-6-8(7)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;28*1-2/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;2*1-4H,5-7H2;1-2,4,6H,3,5,7H2;2*1-4H,5-7H2;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5H2;28*1-2H3.

What are the key properties of 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline has a molecular weight of 2713.61 g/mol, XLogP of 55.42, 0 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 165016041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).