ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane

C78H70O7S8 — CID 157122418

About ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane

ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane (PubChem CID 157122418) has the molecular formula C78H70O7S8 and a molecular weight of 1375.95 g/mol. Its IUPAC name is ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane.

Molecular Properties

• Compound Name: ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane
• PubChem CID: 157122418
• Molecular Formula: C78H70O7S8
• Molecular Weight: 1375.95 g/mol
• Exact Mass: 1374.29
• IUPAC Name: ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane
• SMILES: COc1ccc(C(=O)c2ccc(Oc3ccc(C(=O)c4ccc(C(=O)c5ccc(C)cc5)cc4)cc3)cc2)cc1.COc1ccc(C2(c3ccc(Oc4ccc(C5(c6ccc(C7(c8ccc(C)cc8)SCCS7)cc6)SCCS5)cc4)cc3)SCCS2)cc1.SCCS
• InChI: InChI=1S/C41H38O2S6.C35H26O5.C2H6S2/c1-29-3-5-30(6-4-29)39(44-23-24-45-39)31-7-9-32(10-8-31)40(46-25-26-47-40)34-13-19-37(20-14-34)43-38-21-15-35(16-22-38)41(48-27-28-49-41)33-11-17-36(42-2)18-12-33;1-23-3-5-24(6-4-23)33(36)25-7-9-26(10-8-25)34(37)28-13-19-31(20-14-28)40-32-21-15-29(16-22-32)35(38)27-11-17-30(39-2)18-12-27;3-1-2-4/h3-22H,23-28H2,1-2H3;3-22H,1-2H3;3-4H,1-2H2
• InChIKey: AIDAMWOHGSHYIF-UHFFFAOYSA-N
• XLogP: 20.17
• TPSA: 88.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.95
LogP ≤ 5	20.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane?

The IUPAC name of ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane (CID 157122418) is ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane.

What is the SMILES notation for ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane?

The canonical SMILES for ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane is COc1ccc(C(=O)c2ccc(Oc3ccc(C(=O)c4ccc(C(=O)c5ccc(C)cc5)cc4)cc3)cc2)cc1.COc1ccc(C2(c3ccc(Oc4ccc(C5(c6ccc(C7(c8ccc(C)cc8)SCCS7)cc6)SCCS5)cc4)cc3)SCCS2)cc1.SCCS.

What is the InChIKey of ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane?

The InChIKey is AIDAMWOHGSHYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O2S6.C35H26O5.C2H6S2/c1-29-3-5-30(6-4-29)39(44-23-24-45-39)31-7-9-32(10-8-31)40(46-25-26-47-40)34-13-19-37(20-14-34)43-38-21-15-35(16-22-38)41(48-27-28-49-41)33-11-17-36(42-2)18-12-33;1-23-3-5-24(6-4-23)33(36)25-7-9-26(10-8-25)34(37)28-13-19-31(20-14-28)40-32-21-15-29(16-22-32)35(38)27-11-17-30(39-2)18-12-27;3-1-2-4/h3-22H,23-28H2,1-2H3;3-22H,1-2H3;3-4H,1-2H2.

What are the key properties of ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane?

ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane has a molecular weight of 1375.95 g/mol, XLogP of 20.17, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-dithiol;[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;2-(4-methoxyphenyl)-2-[4-[4-[2-[4-[2-(4-methylphenyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolane is sourced from PubChem (CID 157122418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).