1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline

C151H151N9O31S20 — CID 157327736

About 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline

1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline (PubChem CID 157327736) has the molecular formula C151H151N9O31S20 and a molecular weight of 3229.24 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline.

Molecular Properties

• Compound Name: 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline
• PubChem CID: 157327736
• Molecular Formula: C151H151N9O31S20
• Molecular Weight: 3229.24 g/mol
• Exact Mass: 3225.49
• IUPAC Name: 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline
• SMILES: O=S1(=O)CCNc2ccccc21.O=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.O=S1(=O)CNc2ccccc21.O=S1(=O)COc2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1CCNc2ccccc21.O=S1CCOc2ccccc21.O=S1CNc2ccccc21.O=S1COc2ccccc21.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2
• InChI: InChI=1S/C8H10N2.C8H9NO2S.C8H9NOS.C8H9NO.C8H9NS.C8H8O4S2.C8H8O3S.C8H8O2S.C8H8O2.C8H8OS.C8H8S2.C7H7NO2S.C7H7NOS.C7H7NS.C7H6O4S2.C7H6O3S.C7H6O2S.C7H6O2.C7H6OS.C7H6S2/c1-2-4-8-7(3-1)9-5-6-10-8;10-12(11)6-5-9-7-3-1-2-4-8(7)12;10-11-6-5-9-7-3-1-2-4-8(7)11;2*1-2-4-8-7(3-1)9-5-6-10-8;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;9-11(10)5-8-6-3-1-2-4-7(6)11;9-10-5-8-6-3-1-2-4-7(6)10;1-2-4-7-6(3-1)8-5-9-7;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-11(9)5-10-6-3-1-2-4-7(6)11;8-10-5-9-6-3-1-2-4-7(6)10;3*1-2-4-7-6(3-1)8-5-9-7/h1-4,9-10H,5-6H2;1-4,9H,5-6H2;1-4,9H,5-6H2;2*1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;3*1-4H,5-6H2;1-4,8H,5H2;1-4,8H,5H2;1-4,8H,5H2;1-4H,5H2;1-4H,5H2;1-4H,5H2;3*1-4H,5H2
• InChIKey: BEXSHPYDXCZREI-UHFFFAOYSA-N
• XLogP: 28.85
• TPSA: 551.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 48
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3229.24
LogP ≤ 5	28.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline?

The IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline (CID 157327736) is 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline.

What is the SMILES notation for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline?

The canonical SMILES for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline is O=S1(=O)CCNc2ccccc21.O=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.O=S1(=O)CNc2ccccc21.O=S1(=O)COc2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1CCNc2ccccc21.O=S1CCOc2ccccc21.O=S1CNc2ccccc21.O=S1COc2ccccc21.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.

What is the InChIKey of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline?

The InChIKey is BEXSHPYDXCZREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2.C8H9NO2S.C8H9NOS.C8H9NO.C8H9NS.C8H8O4S2.C8H8O3S.C8H8O2S.C8H8O2.C8H8OS.C8H8S2.C7H7NO2S.C7H7NOS.C7H7NS.C7H6O4S2.C7H6O3S.C7H6O2S.C7H6O2.C7H6OS.C7H6S2/c1-2-4-8-7(3-1)9-5-6-10-8;10-12(11)6-5-9-7-3-1-2-4-8(7)12;10-11-6-5-9-7-3-1-2-4-8(7)11;2*1-2-4-8-7(3-1)9-5-6-10-8;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;9-11(10)5-8-6-3-1-2-4-7(6)11;9-10-5-8-6-3-1-2-4-7(6)10;1-2-4-7-6(3-1)8-5-9-7;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-11(9)5-10-6-3-1-2-4-7(6)11;8-10-5-9-6-3-1-2-4-7(6)10;3*1-2-4-7-6(3-1)8-5-9-7/h1-4,9-10H,5-6H2;1-4,9H,5-6H2;1-4,9H,5-6H2;2*1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;3*1-4H,5-6H2;1-4,8H,5H2;1-4,8H,5H2;1-4,8H,5H2;1-4H,5H2;1-4H,5H2;1-4H,5H2;3*1-4H,5H2.

What are the key properties of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline?

1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline has a molecular weight of 3229.24 g/mol, XLogP of 28.85, 0 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline is sourced from PubChem (CID 157327736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).