1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene

C119H188N10O4S4 — CID 158259571

IUPAC1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene
SMILESCC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cn1ccc2ccccc21.Cn1cccc1.Cn1ccnc1.Cn1cnc2ccccc21.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccoc1.c1ccsc1.c1cocn1.c1cscn1
InChIInChI=1S/C9H9N.C8H8N2.C8H6O.C8H6S.C7H5NO.C7H5NS.C5H7N.C5H12.C4H6N2.C4H4O.C4H4S.11C4H10.C3H3NO.C3H3NS/c1-10-7-6-8-4-2-3-5-9(8)10;1-10-6-9-7-4-2-3-5-8(7)10;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-6-4-2-3-5-6;1-5(2,3)4;1-6-3-2-5-4-6;2*1-2-4-5-3-1;11*1-4(2)3;2*1-2-5-3-4-1/h2-7H,1H3;2-6H,1H3;2*1-6H;2*1-5H;2-5H,1H3;1-4H3;2-4H,1H3;2*1-4H;11*4H,1-3H3;2*1-3H
InChIKeyGHSDPVNWCJNNJE-UHFFFAOYSA-N
MW1951.15 g/mol
LogP39.84
Rot. Bonds

About 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene

1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene (PubChem CID 158259571) has the molecular formula C119H188N10O4S4 and a molecular weight of 1951.15 g/mol. Its IUPAC name is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene.

Molecular Properties

Compound Name1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene
PubChem CID158259571
Molecular FormulaC119H188N10O4S4
Molecular Weight1951.15 g/mol
Exact Mass1949.37
IUPAC Name1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene
SMILESCC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cn1ccc2ccccc21.Cn1cccc1.Cn1ccnc1.Cn1cnc2ccccc21.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccoc1.c1ccsc1.c1cocn1.c1cscn1
InChIInChI=1S/C9H9N.C8H8N2.C8H6O.C8H6S.C7H5NO.C7H5NS.C5H7N.C5H12.C4H6N2.C4H4O.C4H4S.11C4H10.C3H3NO.C3H3NS/c1-10-7-6-8-4-2-3-5-9(8)10;1-10-6-9-7-4-2-3-5-8(7)10;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-6-4-2-3-5-6;1-5(2,3)4;1-6-3-2-5-4-6;2*1-2-4-5-3-1;11*1-4(2)3;2*1-2-5-3-4-1/h2-7H,1H3;2-6H,1H3;2*1-6H;2*1-5H;2-5H,1H3;1-4H3;2-4H,1H3;2*1-4H;11*4H,1-3H3;2*1-3H
InChIKeyGHSDPVNWCJNNJE-UHFFFAOYSA-N
XLogP39.84
TPSA149.62 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001951.15
LogP ≤ 539.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene?
The IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene (CID 158259571) is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene.
What is the SMILES notation for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene?
The canonical SMILES for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene is CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cn1ccc2ccccc21.Cn1cccc1.Cn1ccnc1.Cn1cnc2ccccc21.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccoc1.c1ccsc1.c1cocn1.c1cscn1.
What is the InChIKey of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene?
The InChIKey is GHSDPVNWCJNNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C8H8N2.C8H6O.C8H6S.C7H5NO.C7H5NS.C5H7N.C5H12.C4H6N2.C4H4O.C4H4S.11C4H10.C3H3NO.C3H3NS/c1-10-7-6-8-4-2-3-5-9(8)10;1-10-6-9-7-4-2-3-5-8(7)10;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-6-4-2-3-5-6;1-5(2,3)4;1-6-3-2-5-4-6;2*1-2-4-5-3-1;11*1-4(2)3;2*1-2-5-3-4-1/h2-7H,1H3;2-6H,1H3;2*1-6H;2*1-5H;2-5H,1H3;1-4H3;2-4H,1H3;2*1-4H;11*4H,1-3H3;2*1-3H.
What are the key properties of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene?
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene has a molecular weight of 1951.15 g/mol, XLogP of 39.84, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,2-dimethylpropane;furan;1-methylbenzimidazole;1-methylimidazole;1-methylindole;undecakis(2-methylpropane);1-methylpyrrole;1,3-oxazole;1,3-thiazole;thiophene is sourced from PubChem (CID 158259571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).