methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate

C13H12O4S8 — CID 11755262

About methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate

methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate (PubChem CID 11755262) has the molecular formula C13H12O4S8 and a molecular weight of 488.77 g/mol. Its IUPAC name is methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
• PubChem CID: 11755262
• Molecular Formula: C13H12O4S8
• Molecular Weight: 488.77 g/mol
• Exact Mass: 487.85
• IUPAC Name: methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
• SMILES: COC(=O)c1sc(=S)sc1SCCCSc1sc(=S)sc1C(=O)OC
• InChI: InChI=1S/C13H12O4S8/c1-16-8(14)6-10(24-12(18)22-6)20-4-3-5-21-11-7(9(15)17-2)23-13(19)25-11/h3-5H2,1-2H3
• InChIKey: NYMLJUHWVIUQBS-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 52.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.77
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?

The IUPAC name of methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate (CID 11755262) is methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate.

What is the SMILES notation for methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?

The canonical SMILES for methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate is COC(=O)c1sc(=S)sc1SCCCSc1sc(=S)sc1C(=O)OC.

What is the InChIKey of methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?

The InChIKey is NYMLJUHWVIUQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S8/c1-16-8(14)6-10(24-12(18)22-6)20-4-3-5-21-11-7(9(15)17-2)23-13(19)25-11/h3-5H2,1-2H3.

What are the key properties of methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?

methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate has a molecular weight of 488.77 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 11755262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).