S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

C25H32O2S8 — CID 87796082

About S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 87796082) has the molecular formula C25H32O2S8 and a molecular weight of 621.07 g/mol. Its IUPAC name is S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

• Compound Name: S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
• PubChem CID: 87796082
• Molecular Formula: C25H32O2S8
• Molecular Weight: 621.07 g/mol
• Exact Mass: 620.02
• IUPAC Name: S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
• SMILES: C=CC(=O)SCC1CSC(C(SC)c2ccc(C(SCC)C3SCC(CSC(=O)C=C)S3)cc2)S1
• InChI: InChI=1S/C25H32O2S8/c1-5-20(26)30-12-18-14-32-24(34-18)22(28-4)16-8-10-17(11-9-16)23(29-7-3)25-33-15-19(35-25)13-31-21(27)6-2/h5-6,8-11,18-19,22-25H,1-2,7,12-15H2,3-4H3
• InChIKey: ACINSKXDICAVCA-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.07
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?

The IUPAC name of S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 87796082) is S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

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

The canonical SMILES for S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(C(SC)c2ccc(C(SCC)C3SCC(CSC(=O)C=C)S3)cc2)S1.

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

The InChIKey is ACINSKXDICAVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2S8/c1-5-20(26)30-12-18-14-32-24(34-18)22(28-4)16-8-10-17(11-9-16)23(29-7-3)25-33-15-19(35-25)13-31-21(27)6-2/h5-6,8-11,18-19,22-25H,1-2,7,12-15H2,3-4H3.

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

S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 621.07 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 87796082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).