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

C22H28O4S6 — CID 141049627

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

[2-[[2-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (PubChem CID 141049627) has the molecular formula C22H28O4S6 and a molecular weight of 548.86 g/mol. Its IUPAC name is [2-[[2-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[2-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
• PubChem CID: 141049627
• Molecular Formula: C22H28O4S6
• Molecular Weight: 548.86 g/mol
• Exact Mass: 548.03
• IUPAC Name: [2-[[2-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
• SMILES: C=CC(=O)OCC1=CSC(CSC2CCCCC2SCC2SC=C(COC(=O)C=C)S2)S1
• InChI: InChI=1S/C22H28O4S6/c1-3-19(23)25-9-15-11-29-21(31-15)13-27-17-7-5-6-8-18(17)28-14-22-30-12-16(32-22)10-26-20(24)4-2/h3-4,11-12,17-18,21-22H,1-2,5-10,13-14H2
• InChIKey: MHSMHRDEYBWGMB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 52.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.86
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?

The IUPAC name of [2-[[2-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (CID 141049627) is [2-[[2-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.

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

The canonical SMILES for [2-[[2-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is C=CC(=O)OCC1=CSC(CSC2CCCCC2SCC2SC=C(COC(=O)C=C)S2)S1.

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

The InChIKey is MHSMHRDEYBWGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S6/c1-3-19(23)25-9-15-11-29-21(31-15)13-27-17-7-5-6-8-18(17)28-14-22-30-12-16(32-22)10-26-20(24)4-2/h3-4,11-12,17-18,21-22H,1-2,5-10,13-14H2.

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

[2-[[2-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate has a molecular weight of 548.86 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is sourced from PubChem (CID 141049627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).