ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole

C52H74N4O3S — CID 159200852

IUPACethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole
SMILESCC.CC.CC.CC.CC.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)NCN2.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1
InChIInChI=1S/C9H9N.C9H10O.C8H10N2.C8H7NS.C8H8O2.5C2H6/c2*1-7-2-3-9-8(6-7)4-5-10-9;3*1-6-2-3-7-8(4-6)10-5-9-7;5*1-2/h2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-4,9-10H,5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;5*1-2H3
InChIKeyKPGPMFTWGMIZAO-UHFFFAOYSA-N
MW835.26 g/mol
LogP15.66
Rot. Bonds

About ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole

ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole (PubChem CID 159200852) has the molecular formula C52H74N4O3S and a molecular weight of 835.26 g/mol. Its IUPAC name is ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole.

Molecular Properties

Compound Nameethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole
PubChem CID159200852
Molecular FormulaC52H74N4O3S
Molecular Weight835.26 g/mol
Exact Mass834.55
IUPAC Nameethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole
SMILESCC.CC.CC.CC.CC.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)NCN2.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1
InChIInChI=1S/C9H9N.C9H10O.C8H10N2.C8H7NS.C8H8O2.5C2H6/c2*1-7-2-3-9-8(6-7)4-5-10-9;3*1-6-2-3-7-8(4-6)10-5-9-7;5*1-2/h2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-4,9-10H,5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;5*1-2H3
InChIKeyKPGPMFTWGMIZAO-UHFFFAOYSA-N
XLogP15.66
TPSA80.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.26
LogP ≤ 515.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole?
The IUPAC name of ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole (CID 159200852) is ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole.
What is the SMILES notation for ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole?
The canonical SMILES for ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole is CC.CC.CC.CC.CC.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)NCN2.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1.
What is the InChIKey of ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole?
The InChIKey is KPGPMFTWGMIZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C9H10O.C8H10N2.C8H7NS.C8H8O2.5C2H6/c2*1-7-2-3-9-8(6-7)4-5-10-9;3*1-6-2-3-7-8(4-6)10-5-9-7;5*1-2/h2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-4,9-10H,5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;5*1-2H3.
What are the key properties of ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole?
ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole has a molecular weight of 835.26 g/mol, XLogP of 15.66, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1H-benzimidazole;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole is sourced from PubChem (CID 159200852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).