S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate

C30H48O2S8 — CID 22602034

About S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate

S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate (PubChem CID 22602034) has the molecular formula C30H48O2S8 and a molecular weight of 697.25 g/mol. Its IUPAC name is S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate.

Molecular Properties

• Compound Name: S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate
• PubChem CID: 22602034
• Molecular Formula: C30H48O2S8
• Molecular Weight: 697.25 g/mol
• Exact Mass: 696.14
• IUPAC Name: S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate
• SMILES: C=CC(=O)SCCCCC1(CSCC2CCC(CSCC3(CCCCSC(=O)C=C)SCCS3)CC2)SCCS1
• InChI: InChI=1S/C30H48O2S8/c1-3-27(31)35-15-7-5-13-29(37-17-18-38-29)23-33-21-25-9-11-26(12-10-25)22-34-24-30(39-19-20-40-30)14-6-8-16-36-28(32)4-2/h3-4,25-26H,1-2,5-24H2
• InChIKey: ONXSPTLQMCDTJZ-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.25
LogP ≤ 5	9.84
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate?

The IUPAC name of S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate (CID 22602034) is S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate.

What is the SMILES notation for S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate?

The canonical SMILES for S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate is C=CC(=O)SCCCCC1(CSCC2CCC(CSCC3(CCCCSC(=O)C=C)SCCS3)CC2)SCCS1.

What is the InChIKey of S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate?

The InChIKey is ONXSPTLQMCDTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2S8/c1-3-27(31)35-15-7-5-13-29(37-17-18-38-29)23-33-21-25-9-11-26(12-10-25)22-34-24-30(39-19-20-40-30)14-6-8-16-36-28(32)4-2/h3-4,25-26H,1-2,5-24H2.

What are the key properties of S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate?

S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate has a molecular weight of 697.25 g/mol, XLogP of 9.84, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[2-[[4-[[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate is sourced from PubChem (CID 22602034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).