S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate

C20H26O2S8 — CID 141049438

About S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate

S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (PubChem CID 141049438) has the molecular formula C20H26O2S8 and a molecular weight of 554.96 g/mol. Its IUPAC name is S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.

Molecular Properties

• Compound Name: S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
• PubChem CID: 141049438
• Molecular Formula: C20H26O2S8
• Molecular Weight: 554.96 g/mol
• Exact Mass: 553.97
• IUPAC Name: S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
• SMILES: C=CC(=O)SCC1=C(C)SC(CSCCSCC2SC(C)=C(CSC(=O)C=C)S2)S1
• InChI: InChI=1S/C20H26O2S8/c1-5-17(21)25-9-15-13(3)27-19(29-15)11-23-7-8-24-12-20-28-14(4)16(30-20)10-26-18(22)6-2/h5-6,19-20H,1-2,7-12H2,3-4H3
• InChIKey: KUNJRRWDHGEYHF-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.96
LogP ≤ 5	7.42
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-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?

The IUPAC name of S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (CID 141049438) is S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.

What is the SMILES notation for S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?

The canonical SMILES for S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1=C(C)SC(CSCCSCC2SC(C)=C(CSC(=O)C=C)S2)S1.

What is the InChIKey of S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?

The InChIKey is KUNJRRWDHGEYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S8/c1-5-17(21)25-9-15-13(3)27-19(29-15)11-23-7-8-24-12-20-28-14(4)16(30-20)10-26-18(22)6-2/h5-6,19-20H,1-2,7-12H2,3-4H3.

What are the key properties of S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?

S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate has a molecular weight of 554.96 g/mol, XLogP of 7.42, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 141049438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).