[4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol

C57H60S14 — CID 121337479

About [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol

[4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol (PubChem CID 121337479) has the molecular formula C57H60S14 and a molecular weight of 1194.04 g/mol. Its IUPAC name is [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol.

Molecular Properties

• Compound Name: [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol
• PubChem CID: 121337479
• Molecular Formula: C57H60S14
• Molecular Weight: 1194.04 g/mol
• Exact Mass: 1192.08
• IUPAC Name: [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol
• SMILES: CSCc1ccc(CSSCc2ccc(CSSCc3ccc(CSSCc4ccc(CSSCc5ccc(CSSCc6ccc(CSSCc7ccc(CS)cc7)cc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C57H60S14/c1-59-31-45-6-8-47(9-7-45)33-61-63-35-49-14-16-51(17-15-49)37-65-67-39-53-22-24-55(25-23-53)41-69-71-43-57-28-26-56(27-29-57)42-70-68-40-54-20-18-52(19-21-54)38-66-64-36-50-12-10-48(11-13-50)34-62-60-32-46-4-2-44(30-58)3-5-46/h2-29,58H,30-43H2,1H3
• InChIKey: SKTRWYBOQSBFBA-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.04
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol?

The IUPAC name of [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol (CID 121337479) is [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol.

What is the SMILES notation for [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol?

The canonical SMILES for [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol is CSCc1ccc(CSSCc2ccc(CSSCc3ccc(CSSCc4ccc(CSSCc5ccc(CSSCc6ccc(CSSCc7ccc(CS)cc7)cc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol?

The InChIKey is SKTRWYBOQSBFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60S14/c1-59-31-45-6-8-47(9-7-45)33-61-63-35-49-14-16-51(17-15-49)37-65-67-39-53-22-24-55(25-23-53)41-69-71-43-57-28-26-56(27-29-57)42-70-68-40-54-20-18-52(19-21-54)38-66-64-36-50-12-10-48(11-13-50)34-62-60-32-46-4-2-44(30-58)3-5-46/h2-29,58H,30-43H2,1H3.

What are the key properties of [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol?

[4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol has a molecular weight of 1194.04 g/mol, XLogP of 21.47, 33 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol is sourced from PubChem (CID 121337479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).