2-(5-methoxy-5-phenylsulfanylpentoxy)oxane

C17H26O3S — CID 13215970

IUPAC2-(5-methoxy-5-phenylsulfanylpentoxy)oxane
SMILESCOC(CCCCOC1CCCCO1)Sc1ccccc1
InChIInChI=1S/C17H26O3S/c1-18-17(21-15-9-3-2-4-10-15)12-6-8-14-20-16-11-5-7-13-19-16/h2-4,9-10,16-17H,5-8,11-14H2,1H3
InChIKeyQPMDBOUYHXTFRI-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.46
Rot. Bonds9

About 2-(5-methoxy-5-phenylsulfanylpentoxy)oxane

2-(5-methoxy-5-phenylsulfanylpentoxy)oxane (PubChem CID 13215970) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-(5-methoxy-5-phenylsulfanylpentoxy)oxane.

Molecular Properties

Compound Name2-(5-methoxy-5-phenylsulfanylpentoxy)oxane
PubChem CID13215970
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name2-(5-methoxy-5-phenylsulfanylpentoxy)oxane
SMILESCOC(CCCCOC1CCCCO1)Sc1ccccc1
InChIInChI=1S/C17H26O3S/c1-18-17(21-15-9-3-2-4-10-15)12-6-8-14-20-16-11-5-7-13-19-16/h2-4,9-10,16-17H,5-8,11-14H2,1H3
InChIKeyQPMDBOUYHXTFRI-UHFFFAOYSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-5-phenylsulfanylpentoxy)oxane?
The IUPAC name of 2-(5-methoxy-5-phenylsulfanylpentoxy)oxane (CID 13215970) is 2-(5-methoxy-5-phenylsulfanylpentoxy)oxane.
What is the SMILES notation for 2-(5-methoxy-5-phenylsulfanylpentoxy)oxane?
The canonical SMILES for 2-(5-methoxy-5-phenylsulfanylpentoxy)oxane is COC(CCCCOC1CCCCO1)Sc1ccccc1.
What is the InChIKey of 2-(5-methoxy-5-phenylsulfanylpentoxy)oxane?
The InChIKey is QPMDBOUYHXTFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-18-17(21-15-9-3-2-4-10-15)12-6-8-14-20-16-11-5-7-13-19-16/h2-4,9-10,16-17H,5-8,11-14H2,1H3.
What are the key properties of 2-(5-methoxy-5-phenylsulfanylpentoxy)oxane?
2-(5-methoxy-5-phenylsulfanylpentoxy)oxane has a molecular weight of 310.46 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-5-phenylsulfanylpentoxy)oxane is sourced from PubChem (CID 13215970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).