3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol

C14H20O2S8 — CID 15352108

About 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol

3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol (PubChem CID 15352108) has the molecular formula C14H20O2S8 and a molecular weight of 476.85 g/mol. Its IUPAC name is 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
• PubChem CID: 15352108
• Molecular Formula: C14H20O2S8
• Molecular Weight: 476.85 g/mol
• Exact Mass: 475.92
• IUPAC Name: 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
• SMILES: CSC1=C(SC)SC(=C2SC(SCCCO)=C(SCCCO)S2)S1
• InChI: InChI=1S/C14H20O2S8/c1-17-9-10(18-2)22-13(21-9)14-23-11(19-7-3-5-15)12(24-14)20-8-4-6-16/h15-16H,3-8H2,1-2H3
• InChIKey: UQPFDUVAAWSTHB-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.85
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol?

The IUPAC name of 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol (CID 15352108) is 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol.

What is the SMILES notation for 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol?

The canonical SMILES for 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol is CSC1=C(SC)SC(=C2SC(SCCCO)=C(SCCCO)S2)S1.

What is the InChIKey of 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol?

The InChIKey is UQPFDUVAAWSTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S8/c1-17-9-10(18-2)22-13(21-9)14-23-11(19-7-3-5-15)12(24-14)20-8-4-6-16/h15-16H,3-8H2,1-2H3.

What are the key properties of 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol?

3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol has a molecular weight of 476.85 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 15352108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).