[2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate

C32H52O4S6 — CID 87796437

About [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate

[2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate (PubChem CID 87796437) has the molecular formula C32H52O4S6 and a molecular weight of 693.17 g/mol. Its IUPAC name is [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
• PubChem CID: 87796437
• Molecular Formula: C32H52O4S6
• Molecular Weight: 693.17 g/mol
• Exact Mass: 692.22
• IUPAC Name: [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC1CSC(CCCCSCC2CCC(CSCCCCC3SCC(COC(=O)C(=C)C)S3)CC2)S1
• InChI: InChI=1S/C32H52O4S6/c1-23(2)31(33)35-17-27-21-39-29(41-27)9-5-7-15-37-19-25-11-13-26(14-12-25)20-38-16-8-6-10-30-40-22-28(42-30)18-36-32(34)24(3)4/h25-30H,1,3,5-22H2,2,4H3
• InChIKey: GHYVJRVGLLPGAL-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 52.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.17
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?

The IUPAC name of [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate (CID 87796437) is [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CSC(CCCCSCC2CCC(CSCCCCC3SCC(COC(=O)C(=C)C)S3)CC2)S1.

What is the InChIKey of [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?

The InChIKey is GHYVJRVGLLPGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O4S6/c1-23(2)31(33)35-17-27-21-39-29(41-27)9-5-7-15-37-19-25-11-13-26(14-12-25)20-38-16-8-6-10-30-40-22-28(42-30)18-36-32(34)24(3)4/h25-30H,1,3,5-22H2,2,4H3.

What are the key properties of [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?

[2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate has a molecular weight of 693.17 g/mol, XLogP of 9.19, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 87796437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).