1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline

C107H111NO20S14 — CID 159421643

About 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline

1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline (PubChem CID 159421643) has the molecular formula C107H111NO20S14 and a molecular weight of 2179.99 g/mol. Its IUPAC name is 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline
• PubChem CID: 159421643
• Molecular Formula: C107H111NO20S14
• Molecular Weight: 2179.99 g/mol
• Exact Mass: 2177.38
• IUPAC Name: 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline
• SMILES: O=S1(=O)CCCc2ccccc21.O=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1CCCc2ccccc21.O=S1CCOc2ccccc21.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2
• InChI: InChI=1S/C9H11N.C9H10O2S.C9H10OS.C9H10O.C9H10S.C8H8O4S2.C8H8O3S.C8H8O2S.C8H8O2.C8H8OS.C8H8S2.C7H6O4S2.C7H6S2/c1-2-6-9-8(4-1)5-3-7-10-9;10-12(11)7-3-5-8-4-1-2-6-9(8)12;10-11-7-3-5-8-4-1-2-6-9(8)11;2*1-2-6-9-8(4-1)5-3-7-10-9;9-13(10)5-6-14(11,12)8-4-2-1-3-7(8)13;9-12(10)6-5-11-7-3-1-2-4-8(7)12;9-11-6-5-10-7-3-1-2-4-8(7)11;3*1-2-4-8-7(3-1)9-5-6-10-8;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;1-2-4-7-6(3-1)8-5-9-7/h1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4,6H,3,5,7H2;2*1-2,4,6H,3,5,7H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;3*1-4H,5-6H2;1-4H,5H2;1-4H,5H2
• InChIKey: LPVKFBSDQDRQBG-UHFFFAOYSA-N
• XLogP: 21.78
• TPSA: 306.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2179.99
LogP ≤ 5	21.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline (CID 159421643) is 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline is O=S1(=O)CCCc2ccccc21.O=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1CCCc2ccccc21.O=S1CCOc2ccccc21.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.

What is the InChIKey of 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

The InChIKey is LPVKFBSDQDRQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H10O2S.C9H10OS.C9H10O.C9H10S.C8H8O4S2.C8H8O3S.C8H8O2S.C8H8O2.C8H8OS.C8H8S2.C7H6O4S2.C7H6S2/c1-2-6-9-8(4-1)5-3-7-10-9;10-12(11)7-3-5-8-4-1-2-6-9(8)12;10-11-7-3-5-8-4-1-2-6-9(8)11;2*1-2-6-9-8(4-1)5-3-7-10-9;9-13(10)5-6-14(11,12)8-4-2-1-3-7(8)13;9-12(10)6-5-11-7-3-1-2-4-8(7)12;9-11-6-5-10-7-3-1-2-4-8(7)11;3*1-2-4-8-7(3-1)9-5-6-10-8;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;1-2-4-7-6(3-1)8-5-9-7/h1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4,6H,3,5,7H2;2*1-2,4,6H,3,5,7H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;3*1-4H,5-6H2;1-4H,5H2;1-4H,5H2.

What are the key properties of 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline has a molecular weight of 2179.99 g/mol, XLogP of 21.78, 0 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 159421643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).