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

C20H24O2S9 — CID 22601984

About S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-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] prop-2-enethioate (PubChem CID 22601984) has the molecular formula C20H24O2S9 and a molecular weight of 585.01 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] prop-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] prop-2-enethioate
• PubChem CID: 22601984
• Molecular Formula: C20H24O2S9
• Molecular Weight: 585.01 g/mol
• Exact Mass: 583.93
• 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] prop-2-enethioate
• SMILES: C=CC(=O)SCC1CSC(CSc2ccc(SCC3SCC(CSC(=O)C=C)S3)s2)S1
• InChI: InChI=1S/C20H24O2S9/c1-3-15(21)23-7-13-9-25-19(29-13)11-27-17-5-6-18(31-17)28-12-20-26-10-14(30-20)8-24-16(22)4-2/h3-6,13-14,19-20H,1-2,7-12H2
• InChIKey: OGIVEYSZHIBIAH-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 34.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.01
LogP ≤ 5	7.17
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] prop-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] prop-2-enethioate (CID 22601984) is S-[[2-[[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-2-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-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] prop-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] prop-2-enethioate is C=CC(=O)SCC1CSC(CSc2ccc(SCC3SCC(CSC(=O)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] prop-2-enethioate?

The InChIKey is OGIVEYSZHIBIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S9/c1-3-15(21)23-7-13-9-25-19(29-13)11-27-17-5-6-18(31-17)28-12-20-26-10-14(30-20)8-24-16(22)4-2/h3-6,13-14,19-20H,1-2,7-12H2.

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] prop-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] prop-2-enethioate has a molecular weight of 585.01 g/mol, XLogP of 7.17, 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] prop-2-enethioate is sourced from PubChem (CID 22601984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).