2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane

C13H26O2S3 — CID 54042133

IUPAC2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane
SMILESCSC(CCCCOC1CCCCO1)(SC)SC
InChIInChI=1S/C13H26O2S3/c1-16-13(17-2,18-3)9-5-7-11-15-12-8-4-6-10-14-12/h12H,4-11H2,1-3H3
InChIKeyLNCHPVPKSRCHAI-UHFFFAOYSA-N
MW310.55 g/mol
LogP4.44
Rot. Bonds9

About 2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane

2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane (PubChem CID 54042133) has the molecular formula C13H26O2S3 and a molecular weight of 310.55 g/mol. Its IUPAC name is 2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane.

Molecular Properties

Compound Name2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane
PubChem CID54042133
Molecular FormulaC13H26O2S3
Molecular Weight310.55 g/mol
Exact Mass310.11
IUPAC Name2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane
SMILESCSC(CCCCOC1CCCCO1)(SC)SC
InChIInChI=1S/C13H26O2S3/c1-16-13(17-2,18-3)9-5-7-11-15-12-8-4-6-10-14-12/h12H,4-11H2,1-3H3
InChIKeyLNCHPVPKSRCHAI-UHFFFAOYSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.44
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-[5,5,5-tris(methylsulfanyl)pentoxy]oxane?
The IUPAC name of 2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane (CID 54042133) is 2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane.
What is the SMILES notation for 2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane?
The canonical SMILES for 2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane is CSC(CCCCOC1CCCCO1)(SC)SC.
What is the InChIKey of 2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane?
The InChIKey is LNCHPVPKSRCHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S3/c1-16-13(17-2,18-3)9-5-7-11-15-12-8-4-6-10-14-12/h12H,4-11H2,1-3H3.
What are the key properties of 2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane?
2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane has a molecular weight of 310.55 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5,5-tris(methylsulfanyl)pentoxy]oxane is sourced from PubChem (CID 54042133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).