2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane

C15H30O2S3 — CID 54415301

IUPAC2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane
SMILESCSC(CCCCCCOC1CCCCO1)(SC)SC
InChIInChI=1S/C15H30O2S3/c1-18-15(19-2,20-3)11-7-4-5-8-12-16-14-10-6-9-13-17-14/h14H,4-13H2,1-3H3
InChIKeyVWZDFVUBCLQYBW-UHFFFAOYSA-N
MW338.60 g/mol
LogP5.22
Rot. Bonds11

About 2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane

2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane (PubChem CID 54415301) has the molecular formula C15H30O2S3 and a molecular weight of 338.60 g/mol. Its IUPAC name is 2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane.

Molecular Properties

Compound Name2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane
PubChem CID54415301
Molecular FormulaC15H30O2S3
Molecular Weight338.60 g/mol
Exact Mass338.14
IUPAC Name2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane
SMILESCSC(CCCCCCOC1CCCCO1)(SC)SC
InChIInChI=1S/C15H30O2S3/c1-18-15(19-2,20-3)11-7-4-5-8-12-16-14-10-6-9-13-17-14/h14H,4-13H2,1-3H3
InChIKeyVWZDFVUBCLQYBW-UHFFFAOYSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.60
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane?
The IUPAC name of 2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane (CID 54415301) is 2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane.
What is the SMILES notation for 2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane?
The canonical SMILES for 2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane is CSC(CCCCCCOC1CCCCO1)(SC)SC.
What is the InChIKey of 2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane?
The InChIKey is VWZDFVUBCLQYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S3/c1-18-15(19-2,20-3)11-7-4-5-8-12-16-14-10-6-9-13-17-14/h14H,4-13H2,1-3H3.
What are the key properties of 2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane?
2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane has a molecular weight of 338.60 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,7,7-tris(methylsulfanyl)heptoxy]oxane is sourced from PubChem (CID 54415301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).