3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid

C12H15O3PS8 — CID 102264393

IUPAC3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid
SMILESCSC1=C(SCCCP(=O)(O)O)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C12H15O3PS8/c1-17-7-8(18-4-2-3-16(13,14)15)22-11(21-7)12-23-9-10(24-12)20-6-5-19-9/h2-6H2,1H3,(H2,13,14,15)
InChIKeyBUHWKLXRXUYDAU-UHFFFAOYSA-N
MW494.76 g/mol
LogP6.47
Rot. Bonds6

About 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid

3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid (PubChem CID 102264393) has the molecular formula C12H15O3PS8 and a molecular weight of 494.76 g/mol. Its IUPAC name is 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid
PubChem CID102264393
Molecular FormulaC12H15O3PS8
Molecular Weight494.76 g/mol
Exact Mass493.85
IUPAC Name3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid
SMILESCSC1=C(SCCCP(=O)(O)O)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C12H15O3PS8/c1-17-7-8(18-4-2-3-16(13,14)15)22-11(21-7)12-23-9-10(24-12)20-6-5-19-9/h2-6H2,1H3,(H2,13,14,15)
InChIKeyBUHWKLXRXUYDAU-UHFFFAOYSA-N
XLogP6.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid?
The IUPAC name of 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid (CID 102264393) is 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid.
What is the SMILES notation for 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid?
The canonical SMILES for 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid is CSC1=C(SCCCP(=O)(O)O)SC(=C2SC3=C(SCCS3)S2)S1.
What is the InChIKey of 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid?
The InChIKey is BUHWKLXRXUYDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O3PS8/c1-17-7-8(18-4-2-3-16(13,14)15)22-11(21-7)12-23-9-10(24-12)20-6-5-19-9/h2-6H2,1H3,(H2,13,14,15).
What are the key properties of 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid?
3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid has a molecular weight of 494.76 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid is sourced from PubChem (CID 102264393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).