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

C22H22O4S10 — CID 11765040

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

methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate (PubChem CID 11765040) has the molecular formula C22H22O4S10 and a molecular weight of 671.08 g/mol. Its IUPAC name is methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate
• PubChem CID: 11765040
• Molecular Formula: C22H22O4S10
• Molecular Weight: 671.08 g/mol
• Exact Mass: 669.87
• IUPAC Name: methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate
• SMILES: COC(=O)C1=C(SCCSC2=C(C(=O)OC)SC(=C3SC(C)=C(C)S3)S2)SC(=C2SC(C)=C(C)S2)S1
• InChI: InChI=1S/C22H22O4S10/c1-9-10(2)30-19(29-9)21-33-13(15(23)25-5)17(35-21)27-7-8-28-18-14(16(24)26-6)34-22(36-18)20-31-11(3)12(4)32-20/h7-8H2,1-6H3
• InChIKey: BWJWRHZFFXKUGG-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 52.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.08
LogP ≤ 5	9.81
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-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate?

The IUPAC name of methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate (CID 11765040) is methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate.

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

The canonical SMILES for methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate is COC(=O)C1=C(SCCSC2=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-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate?

The InChIKey is BWJWRHZFFXKUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S10/c1-9-10(2)30-19(29-9)21-33-13(15(23)25-5)17(35-21)27-7-8-28-18-14(16(24)26-6)34-22(36-18)20-31-11(3)12(4)32-20/h7-8H2,1-6H3.

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

methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate has a molecular weight of 671.08 g/mol, XLogP of 9.81, 7 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-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 11765040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).