(2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid

C19H20O4S9 — CID 177392587

About (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid

(2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid (PubChem CID 177392587) has the molecular formula C19H20O4S9 and a molecular weight of 600.97 g/mol. Its IUPAC name is (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid
• PubChem CID: 177392587
• Molecular Formula: C19H20O4S9
• Molecular Weight: 600.97 g/mol
• Exact Mass: 599.88
• IUPAC Name: (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid
• SMILES: CCCCSC1=C(C(=O)O)S/C(=c2\sc(=S)/c(=C3\SC(SCCCC)=C(C(=O)O)S3)s2)S1
• InChI: InChI=1S/C19H20O4S9/c1-3-5-7-25-15-9(12(20)21)27-17(31-15)11-14(24)30-18(29-11)19-28-10(13(22)23)16(32-19)26-8-6-4-2/h3-8H2,1-2H3,(H,20,21)(H,22,23)/b17-11+,19-18+
• InChIKey: AFYQQIHMGZTORM-BAZXXPDDSA-N
• XLogP: 7.20
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.97
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid?

The IUPAC name of (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid (CID 177392587) is (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid.

What is the SMILES notation for (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid?

The canonical SMILES for (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid is CCCCSC1=C(C(=O)O)S/C(=c2\sc(=S)/c(=C3\SC(SCCCC)=C(C(=O)O)S3)s2)S1.

What is the InChIKey of (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid?

The InChIKey is AFYQQIHMGZTORM-BAZXXPDDSA-N. The full InChI is InChI=1S/C19H20O4S9/c1-3-5-7-25-15-9(12(20)21)27-17(31-15)11-14(24)30-18(29-11)19-28-10(13(22)23)16(32-19)26-8-6-4-2/h3-8H2,1-2H3,(H,20,21)(H,22,23)/b17-11+,19-18+.

What are the key properties of (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid?

(2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid has a molecular weight of 600.97 g/mol, XLogP of 7.20, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-butylsulfanyl-2-[(2E)-2-(4-butylsulfanyl-5-carboxy-1,3-dithiol-2-ylidene)-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4-carboxylic acid is sourced from PubChem (CID 177392587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).