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

C20H20O2S7 — CID 141049403

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

S-[[5-methyl-2-[4-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]thiophen-3-yl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (PubChem CID 141049403) has the molecular formula C20H20O2S7 and a molecular weight of 516.85 g/mol. Its IUPAC name is S-[[5-methyl-2-[4-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]thiophen-3-yl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.

Molecular Properties

• Compound Name: S-[[5-methyl-2-[4-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]thiophen-3-yl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
• PubChem CID: 141049403
• Molecular Formula: C20H20O2S7
• Molecular Weight: 516.85 g/mol
• Exact Mass: 515.95
• IUPAC Name: S-[[5-methyl-2-[4-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]thiophen-3-yl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
• SMILES: C=CC(=O)SCC1=C(C)SC(c2cscc2C2SC(C)=C(CSC(=O)C=C)S2)S1
• InChI: InChI=1S/C20H20O2S7/c1-5-17(21)24-9-15-11(3)26-19(28-15)13-7-23-8-14(13)20-27-12(4)16(29-20)10-25-18(22)6-2/h5-8,19-20H,1-2,9-10H2,3-4H3
• InChIKey: BMHUCOHCLZLWEV-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 34.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.85
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[5-methyl-2-[4-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]thiophen-3-yl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?

The IUPAC name of S-[[5-methyl-2-[4-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]thiophen-3-yl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (CID 141049403) is S-[[5-methyl-2-[4-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]thiophen-3-yl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.

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

The canonical SMILES for S-[[5-methyl-2-[4-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]thiophen-3-yl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1=C(C)SC(c2cscc2C2SC(C)=C(CSC(=O)C=C)S2)S1.

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

The InChIKey is BMHUCOHCLZLWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S7/c1-5-17(21)24-9-15-11(3)26-19(28-15)13-7-23-8-14(13)20-27-12(4)16(29-20)10-25-18(22)6-2/h5-8,19-20H,1-2,9-10H2,3-4H3.

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

S-[[5-methyl-2-[4-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]thiophen-3-yl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate has a molecular weight of 516.85 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[5-methyl-2-[4-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]thiophen-3-yl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 141049403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).