ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole

C43H65N3O4S — CID 158335896

IUPACethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole
SMILESC.CC.CC.CC.CC.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)N(C)ON2C.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1
InChIInChI=1S/C9H12N2O.C9H10O.C8H7NS.C8H8O2.4C2H6.CH4/c1-7-4-5-8-9(6-7)11(3)12-10(8)2;1-7-2-3-9-8(6-7)4-5-10-9;2*1-6-2-3-7-8(4-6)10-5-9-7;4*1-2;/h4-6H,1-3H3;2-3,6H,4-5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;4*1-2H3;1H4
InChIKeyGQOODCULNHWCTF-UHFFFAOYSA-N
MW720.08 g/mol
LogP12.73
Rot. Bonds

About ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole

ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole (PubChem CID 158335896) has the molecular formula C43H65N3O4S and a molecular weight of 720.08 g/mol. Its IUPAC name is ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Nameethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole
PubChem CID158335896
Molecular FormulaC43H65N3O4S
Molecular Weight720.08 g/mol
Exact Mass719.47
IUPAC Nameethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole
SMILESC.CC.CC.CC.CC.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)N(C)ON2C.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1
InChIInChI=1S/C9H12N2O.C9H10O.C8H7NS.C8H8O2.4C2H6.CH4/c1-7-4-5-8-9(6-7)11(3)12-10(8)2;1-7-2-3-9-8(6-7)4-5-10-9;2*1-6-2-3-7-8(4-6)10-5-9-7;4*1-2;/h4-6H,1-3H3;2-3,6H,4-5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;4*1-2H3;1H4
InChIKeyGQOODCULNHWCTF-UHFFFAOYSA-N
XLogP12.73
TPSA56.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.08
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole?
The IUPAC name of ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole (CID 158335896) is ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole.
What is the SMILES notation for ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole?
The canonical SMILES for ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole is C.CC.CC.CC.CC.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)N(C)ON2C.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1.
What is the InChIKey of ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole?
The InChIKey is GQOODCULNHWCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.C9H10O.C8H7NS.C8H8O2.4C2H6.CH4/c1-7-4-5-8-9(6-7)11(3)12-10(8)2;1-7-2-3-9-8(6-7)4-5-10-9;2*1-6-2-3-7-8(4-6)10-5-9-7;4*1-2;/h4-6H,1-3H3;2-3,6H,4-5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;4*1-2H3;1H4.
What are the key properties of ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole?
ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole has a molecular weight of 720.08 g/mol, XLogP of 12.73, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 158335896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).