6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid

C88H100F10N2O12S8 — CID 160548237

About 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid

6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid (PubChem CID 160548237) has the molecular formula C88H100F10N2O12S8 and a molecular weight of 1824.29 g/mol. Its IUPAC name is 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid.

Molecular Properties

• Compound Name: 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid
• PubChem CID: 160548237
• Molecular Formula: C88H100F10N2O12S8
• Molecular Weight: 1824.29 g/mol
• Exact Mass: 1822.49
• IUPAC Name: 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid
• SMILES: Cn1cccc1C(=O)SCCC(CCCCC(=O)O)SC(=O)c1cccn1C.O=C(O)CCCCC(CCSC(=O)c1ccccc1)SC(=O)c1ccccc1.O=C(O)CCCCC(CCSCCc1ccccc1)SCCc1ccccc1.O=C(O)CCCCC(CCSCc1c(F)c(F)c(F)c(F)c1F)SCc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C24H32O2S2.C22H18F10O2S2.C22H24O4S2.C20H26N2O4S2/c25-24(26)14-8-7-13-23(28-20-16-22-11-5-2-6-12-22)17-19-27-18-15-21-9-3-1-4-10-21;23-13-10(14(24)18(28)21(31)17(13)27)7-35-6-5-9(3-1-2-4-12(33)34)36-8-11-15(25)19(29)22(32)20(30)16(11)26;23-20(24)14-8-7-13-19(28-22(26)18-11-5-2-6-12-18)15-16-27-21(25)17-9-3-1-4-10-17;1-21-12-5-8-16(21)19(25)27-14-11-15(7-3-4-10-18(23)24)28-20(26)17-9-6-13-22(17)2/h1-6,9-12,23H,7-8,13-20H2,(H,25,26);9H,1-8H2,(H,33,34);1-6,9-12,19H,7-8,13-16H2,(H,23,24);5-6,8-9,12-13,15H,3-4,7,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: QXSFANXOPMSGEO-UHFFFAOYSA-N
• XLogP: 23.74
• TPSA: 227.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 50
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.29
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid?

The IUPAC name of 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid (CID 160548237) is 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid.

What is the SMILES notation for 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid?

The canonical SMILES for 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid is Cn1cccc1C(=O)SCCC(CCCCC(=O)O)SC(=O)c1cccn1C.O=C(O)CCCCC(CCSC(=O)c1ccccc1)SC(=O)c1ccccc1.O=C(O)CCCCC(CCSCCc1ccccc1)SCCc1ccccc1.O=C(O)CCCCC(CCSCc1c(F)c(F)c(F)c(F)c1F)SCc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid?

The InChIKey is QXSFANXOPMSGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2S2.C22H18F10O2S2.C22H24O4S2.C20H26N2O4S2/c25-24(26)14-8-7-13-23(28-20-16-22-11-5-2-6-12-22)17-19-27-18-15-21-9-3-1-4-10-21;23-13-10(14(24)18(28)21(31)17(13)27)7-35-6-5-9(3-1-2-4-12(33)34)36-8-11-15(25)19(29)22(32)20(30)16(11)26;23-20(24)14-8-7-13-19(28-22(26)18-11-5-2-6-12-18)15-16-27-21(25)17-9-3-1-4-10-17;1-21-12-5-8-16(21)19(25)27-14-11-15(7-3-4-10-18(23)24)28-20(26)17-9-6-13-22(17)2/h1-6,9-12,23H,7-8,13-20H2,(H,25,26);9H,1-8H2,(H,33,34);1-6,9-12,19H,7-8,13-16H2,(H,23,24);5-6,8-9,12-13,15H,3-4,7,10-11,14H2,1-2H3,(H,23,24).

What are the key properties of 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid?

6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid has a molecular weight of 1824.29 g/mol, XLogP of 23.74, 50 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-bis(benzoylsulfanyl)octanoic acid;6,8-bis[(1-methylpyrrole-2-carbonyl)sulfanyl]octanoic acid;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis(2-phenylethylsulfanyl)octanoic acid is sourced from PubChem (CID 160548237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).