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

C30H44O4S6 — CID 141049512

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

[2-[4-[[4-[4-[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (PubChem CID 141049512) has the molecular formula C30H44O4S6 and a molecular weight of 661.08 g/mol. Its IUPAC name is [2-[4-[[4-[4-[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-[[4-[4-[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
• PubChem CID: 141049512
• Molecular Formula: C30H44O4S6
• Molecular Weight: 661.08 g/mol
• Exact Mass: 660.16
• IUPAC Name: [2-[4-[[4-[4-[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
• SMILES: C=CC(=O)OCC1=CSC(CCCCSCC2CCC(CSCCCCC3SC=C(COC(=O)C=C)S3)CC2)S1
• InChI: InChI=1S/C30H44O4S6/c1-3-27(31)33-17-25-21-37-29(39-25)9-5-7-15-35-19-23-11-13-24(14-12-23)20-36-16-8-6-10-30-38-22-26(40-30)18-34-28(32)4-2/h3-4,21-24,29-30H,1-2,5-20H2
• InChIKey: CPAVVIRLAMJHTQ-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 52.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.08
LogP ≤ 5	9.35
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-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?

The IUPAC name of [2-[4-[[4-[4-[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (CID 141049512) is [2-[4-[[4-[4-[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.

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

The canonical SMILES for [2-[4-[[4-[4-[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is C=CC(=O)OCC1=CSC(CCCCSCC2CCC(CSCCCCC3SC=C(COC(=O)C=C)S3)CC2)S1.

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

The InChIKey is CPAVVIRLAMJHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4S6/c1-3-27(31)33-17-25-21-37-29(39-25)9-5-7-15-35-19-23-11-13-24(14-12-23)20-36-16-8-6-10-30-38-22-26(40-30)18-34-28(32)4-2/h3-4,21-24,29-30H,1-2,5-20H2.

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

[2-[4-[[4-[4-[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate has a molecular weight of 661.08 g/mol, XLogP of 9.35, 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-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is sourced from PubChem (CID 141049512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).