2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane

C17H34O3S — CID 58019337

IUPAC2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane
SMILESCSCCCCOCCCCCCCOC1CCCCO1
InChIInChI=1S/C17H34O3S/c1-21-16-10-9-13-18-12-6-3-2-4-7-14-19-17-11-5-8-15-20-17/h17H,2-16H2,1H3
InChIKeySZNMMOJUSSRQKZ-UHFFFAOYSA-N
MW318.52 g/mol
LogP4.64
Rot. Bonds14

About 2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane

2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane (PubChem CID 58019337) has the molecular formula C17H34O3S and a molecular weight of 318.52 g/mol. Its IUPAC name is 2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane.

Molecular Properties

Compound Name2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane
PubChem CID58019337
Molecular FormulaC17H34O3S
Molecular Weight318.52 g/mol
Exact Mass318.22
IUPAC Name2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane
SMILESCSCCCCOCCCCCCCOC1CCCCO1
InChIInChI=1S/C17H34O3S/c1-21-16-10-9-13-18-12-6-3-2-4-7-14-19-17-11-5-8-15-20-17/h17H,2-16H2,1H3
InChIKeySZNMMOJUSSRQKZ-UHFFFAOYSA-N
XLogP4.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane?
The IUPAC name of 2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane (CID 58019337) is 2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane.
What is the SMILES notation for 2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane?
The canonical SMILES for 2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane is CSCCCCOCCCCCCCOC1CCCCO1.
What is the InChIKey of 2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane?
The InChIKey is SZNMMOJUSSRQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3S/c1-21-16-10-9-13-18-12-6-3-2-4-7-14-19-17-11-5-8-15-20-17/h17H,2-16H2,1H3.
What are the key properties of 2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane?
2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane has a molecular weight of 318.52 g/mol, XLogP of 4.64, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-methylsulfanylbutoxy)heptoxy]oxane is sourced from PubChem (CID 58019337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).