S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate

C21H26O2S9 — CID 22602037

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

S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 22602037) has the molecular formula C21H26O2S9 and a molecular weight of 599.04 g/mol. Its IUPAC name is S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

Molecular Properties

• Compound Name: S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• PubChem CID: 22602037
• Molecular Formula: C21H26O2S9
• Molecular Weight: 599.04 g/mol
• Exact Mass: 597.94
• IUPAC Name: S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• SMILES: C=CC(=O)SCC1CSC(CSc2ccc(SCC3SCC(CSC(=O)C(=C)C)S3)s2)S1
• InChI: InChI=1S/C21H26O2S9/c1-4-16(22)24-7-14-8-25-19(30-14)11-27-17-5-6-18(32-17)28-12-20-26-9-15(31-20)10-29-21(23)13(2)3/h4-6,14-15,19-20H,1-2,7-12H2,3H3
• InChIKey: UYZCSPCLFMLWDZ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 34.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	7.56
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-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?

The IUPAC name of S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (CID 22602037) is S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

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

The canonical SMILES for S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is C=CC(=O)SCC1CSC(CSc2ccc(SCC3SCC(CSC(=O)C(=C)C)S3)s2)S1.

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

The InChIKey is UYZCSPCLFMLWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S9/c1-4-16(22)24-7-14-8-25-19(30-14)11-27-17-5-6-18(32-17)28-12-20-26-9-15(31-20)10-29-21(23)13(2)3/h4-6,14-15,19-20H,1-2,7-12H2,3H3.

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

S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 599.04 g/mol, XLogP of 7.56, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22602037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).