benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene

C68H62F4N2O4S3 — CID 157191623

About benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene

benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene (PubChem CID 157191623) has the molecular formula C68H62F4N2O4S3 and a molecular weight of 1143.45 g/mol. Its IUPAC name is benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene.

Molecular Properties

• Compound Name: benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene
• PubChem CID: 157191623
• Molecular Formula: C68H62F4N2O4S3
• Molecular Weight: 1143.45 g/mol
• Exact Mass: 1142.38
• IUPAC Name: benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene
• SMILES: CCc1ccc(OC)cc1.Cc1c(F)cc(F)c(F)c1F.Cc1ccc(C)cc1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccoc1.c1ccsc1
• InChI: InChI=1S/C9H12O.C8H6O.C8H6S.C8H10.C7H4F4.C7H5NO.C7H5NS.C6H6.C4H4O.C4H4S/c1-3-8-4-6-9(10-2)7-5-8;2*1-2-4-8-7(3-1)5-6-9-8;1-7-3-5-8(2)6-4-7;1-3-4(8)2-5(9)7(11)6(3)10;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-2-4-5-3-1/h4-7H,3H2,1-2H3;2*1-6H;3-6H,1-2H3;2H,1H3;2*1-5H;1-6H;2*1-4H
• InChIKey: APTMUCJFDQGYIF-UHFFFAOYSA-N
• XLogP: 21.28
• TPSA: 74.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.45
LogP ≤ 5	21.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene?

The IUPAC name of benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene (CID 157191623) is benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene.

What is the SMILES notation for benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene?

The canonical SMILES for benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene is CCc1ccc(OC)cc1.Cc1c(F)cc(F)c(F)c1F.Cc1ccc(C)cc1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccoc1.c1ccsc1.

What is the InChIKey of benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene?

The InChIKey is APTMUCJFDQGYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C8H6O.C8H6S.C8H10.C7H4F4.C7H5NO.C7H5NS.C6H6.C4H4O.C4H4S/c1-3-8-4-6-9(10-2)7-5-8;2*1-2-4-8-7(3-1)5-6-9-8;1-7-3-5-8(2)6-4-7;1-3-4(8)2-5(9)7(11)6(3)10;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-2-4-5-3-1/h4-7H,3H2,1-2H3;2*1-6H;3-6H,1-2H3;2H,1H3;2*1-5H;1-6H;2*1-4H.

What are the key properties of benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene?

benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene has a molecular weight of 1143.45 g/mol, XLogP of 21.28, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1-ethyl-4-methoxybenzene;furan;1,2,3,5-tetrafluoro-4-methylbenzene;thiophene;1,4-xylene is sourced from PubChem (CID 157191623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).