S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

C22H28O2S9 — CID 22602245

About S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22602245) has the molecular formula C22H28O2S9 and a molecular weight of 613.07 g/mol. Its IUPAC name is S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

• Compound Name: S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
• PubChem CID: 22602245
• Molecular Formula: C22H28O2S9
• Molecular Weight: 613.07 g/mol
• Exact Mass: 611.96
• IUPAC Name: S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
• SMILES: C=CC(=O)SCC1CSC(CCSc2ccc(SCCC3SCC(CSC(=O)C=C)S3)s2)S1
• InChI: InChI=1S/C22H28O2S9/c1-3-17(23)27-11-15-13-29-21(31-15)7-9-25-19-5-6-20(33-19)26-10-8-22-30-14-16(32-22)12-28-18(24)4-2/h3-6,15-16,21-22H,1-2,7-14H2
• InChIKey: GNOFVMIRRDBEPO-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 34.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.07
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?

The IUPAC name of S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22602245) is S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

What is the SMILES notation for S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?

The canonical SMILES for S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(CCSc2ccc(SCCC3SCC(CSC(=O)C=C)S3)s2)S1.

What is the InChIKey of S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?

The InChIKey is GNOFVMIRRDBEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S9/c1-3-17(23)27-11-15-13-29-21(31-15)7-9-25-19-5-6-20(33-19)26-10-8-22-30-14-16(32-22)12-28-18(24)4-2/h3-6,15-16,21-22H,1-2,7-14H2.

What are the key properties of S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?

S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 613.07 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22602245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).