1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;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;3,4-dihydro-2H-1,4-benzoxazine;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline

C87H85N7O16S11 — CID 157350991

About 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;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;3,4-dihydro-2H-1,4-benzoxazine;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;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;3,4-dihydro-2H-1,4-benzoxazine;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 157350991) has the molecular formula C87H85N7O16S11 and a molecular weight of 1837.41 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;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;3,4-dihydro-2H-1,4-benzoxazine;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;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;3,4-dihydro-2H-1,4-benzoxazine;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: 157350991
• Molecular Formula: C87H85N7O16S11
• Molecular Weight: 1837.41 g/mol
• Exact Mass: 1835.30
• IUPAC Name: 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;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;3,4-dihydro-2H-1,4-benzoxazine;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)CNc2ccccc21.O=S1(=O)COc2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1CNc2ccccc21.O=S1COc2ccccc21.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2
• InChI: InChI=1S/C8H10N2.C8H9NO.C8H9NS.C7H7NO2S.C7H7NOS.C7H7NS.C7H6O4S2.C7H6O3S.C7H6O2S.C7H6O2.C7H6OS.C7H6S2/c3*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;2*1-4,9H,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: BHNKNKUCDAUFHA-UHFFFAOYSA-N
• XLogP: 17.95
• TPSA: 310.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1837.41
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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;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;3,4-dihydro-2H-1,4-benzoxazine;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;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;3,4-dihydro-2H-1,4-benzoxazine;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 157350991) is 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;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;3,4-dihydro-2H-1,4-benzoxazine;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;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;3,4-dihydro-2H-1,4-benzoxazine;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;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;3,4-dihydro-2H-1,4-benzoxazine;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)CNc2ccccc21.O=S1(=O)COc2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1CNc2ccccc21.O=S1COc2ccccc21.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.

What is the InChIKey of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;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;3,4-dihydro-2H-1,4-benzoxazine;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 BHNKNKUCDAUFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2.C8H9NO.C8H9NS.C7H7NO2S.C7H7NOS.C7H7NS.C7H6O4S2.C7H6O3S.C7H6O2S.C7H6O2.C7H6OS.C7H6S2/c3*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;2*1-4,9H,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;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;3,4-dihydro-2H-1,4-benzoxazine;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;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;3,4-dihydro-2H-1,4-benzoxazine;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 1837.41 g/mol, XLogP of 17.95, 0 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;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;3,4-dihydro-2H-1,4-benzoxazine;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 157350991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).