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

C23H24O4S10 — CID 10484735

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

methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[3-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate (PubChem CID 10484735) has the molecular formula C23H24O4S10 and a molecular weight of 685.11 g/mol. Its IUPAC name is methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[3-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[3-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate
• PubChem CID: 10484735
• Molecular Formula: C23H24O4S10
• Molecular Weight: 685.11 g/mol
• Exact Mass: 683.89
• IUPAC Name: methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[3-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate
• SMILES: COC(=O)C1=C(SCCCSC2=C(C(=O)OC)SC(=C3SC(C)=C(C)S3)S2)SC(=C2SC(C)=C(C)S2)S1
• InChI: InChI=1S/C23H24O4S10/c1-10-11(2)31-20(30-10)22-34-14(16(24)26-5)18(36-22)28-8-7-9-29-19-15(17(25)27-6)35-23(37-19)21-32-12(3)13(4)33-21/h7-9H2,1-6H3
• InChIKey: MYWWOTICSXHDCG-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 52.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.11
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[3-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate (CID 10484735) is methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[3-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate.

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

The canonical SMILES for methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[3-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate is COC(=O)C1=C(SCCCSC2=C(C(=O)OC)SC(=C3SC(C)=C(C)S3)S2)SC(=C2SC(C)=C(C)S2)S1.

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

The InChIKey is MYWWOTICSXHDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S10/c1-10-11(2)31-20(30-10)22-34-14(16(24)26-5)18(36-22)28-8-7-9-29-19-15(17(25)27-6)35-23(37-19)21-32-12(3)13(4)33-21/h7-9H2,1-6H3.

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

methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[3-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate has a molecular weight of 685.11 g/mol, XLogP of 10.20, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[3-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10484735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).