2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate

C31H48O7S3 — CID 101494206

About 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate

2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate (PubChem CID 101494206) has the molecular formula C31H48O7S3 and a molecular weight of 628.92 g/mol. Its IUPAC name is 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate.

Molecular Properties

• Compound Name: 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate
• PubChem CID: 101494206
• Molecular Formula: C31H48O7S3
• Molecular Weight: 628.92 g/mol
• Exact Mass: 628.26
• IUPAC Name: 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate
• SMILES: CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCCOCCOCCOC(=O)c1ccc(C=O)cc1
• InChI: InChI=1S/C31H48O7S3/c1-4-5-6-7-8-9-10-11-12-13-24-40-30(39)41-31(2,3)29(34)38-23-21-36-19-18-35-20-22-37-28(33)27-16-14-26(25-32)15-17-27/h14-17,25H,4-13,18-24H2,1-3H3
• InChIKey: HDRWEAIFCMPRMK-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 88.13 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.92
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate?

The IUPAC name of 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate (CID 101494206) is 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate.

What is the SMILES notation for 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate?

The canonical SMILES for 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate is CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCCOCCOCCOC(=O)c1ccc(C=O)cc1.

What is the InChIKey of 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate?

The InChIKey is HDRWEAIFCMPRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O7S3/c1-4-5-6-7-8-9-10-11-12-13-24-40-30(39)41-31(2,3)29(34)38-23-21-36-19-18-35-20-22-37-28(33)27-16-14-26(25-32)15-17-27/h14-17,25H,4-13,18-24H2,1-3H3.

What are the key properties of 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate?

2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate has a molecular weight of 628.92 g/mol, XLogP of 7.68, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate is sourced from PubChem (CID 101494206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).