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

C24H32O2S9 — CID 22602165

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

S-[[2-[2-[5-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 22602165) has the molecular formula C24H32O2S9 and a molecular weight of 641.12 g/mol. Its IUPAC name is S-[[2-[2-[5-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

Molecular Properties

• Compound Name: S-[[2-[2-[5-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• PubChem CID: 22602165
• Molecular Formula: C24H32O2S9
• Molecular Weight: 641.12 g/mol
• Exact Mass: 639.99
• IUPAC Name: S-[[2-[2-[5-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• SMILES: C=C(C)C(=O)SCC1CSC(CCSc2ccc(SCCC3SCC(CSC(=O)C(=C)C)S3)s2)S1
• InChI: InChI=1S/C24H32O2S9/c1-15(2)23(25)31-13-17-11-29-21(33-17)7-9-27-19-5-6-20(35-19)28-10-8-22-30-12-18(34-22)14-32-24(26)16(3)4/h5-6,17-18,21-22H,1,3,7-14H2,2,4H3
• InChIKey: NNPOKMMZKUUUFB-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 34.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.12
LogP ≤ 5	8.73
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-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?

The IUPAC name of S-[[2-[2-[5-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (CID 22602165) is S-[[2-[2-[5-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

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

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

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

The InChIKey is NNPOKMMZKUUUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2S9/c1-15(2)23(25)31-13-17-11-29-21(33-17)7-9-27-19-5-6-20(35-19)28-10-8-22-30-12-18(34-22)14-32-24(26)16(3)4/h5-6,17-18,21-22H,1,3,7-14H2,2,4H3.

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

S-[[2-[2-[5-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 641.12 g/mol, XLogP of 8.73, 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-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22602165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).