1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane

C22H46O2S — CID 126578345

IUPAC1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane
SMILESCCS(=O)CCCCCCCCCCCCCOCCCC(C)(C)C
InChIInChI=1S/C22H46O2S/c1-5-25(23)21-16-14-12-10-8-6-7-9-11-13-15-19-24-20-17-18-22(2,3)4/h5-21H2,1-4H3
InChIKeyXLQXHQNPNPKCHO-UHFFFAOYSA-N
MW374.68 g/mol
LogP6.89
Rot. Bonds18

About 1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane

1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane (PubChem CID 126578345) has the molecular formula C22H46O2S and a molecular weight of 374.68 g/mol. Its IUPAC name is 1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane.

Molecular Properties

Compound Name1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane
PubChem CID126578345
Molecular FormulaC22H46O2S
Molecular Weight374.68 g/mol
Exact Mass374.32
IUPAC Name1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane
SMILESCCS(=O)CCCCCCCCCCCCCOCCCC(C)(C)C
InChIInChI=1S/C22H46O2S/c1-5-25(23)21-16-14-12-10-8-6-7-9-11-13-15-19-24-20-17-18-22(2,3)4/h5-21H2,1-4H3
InChIKeyXLQXHQNPNPKCHO-UHFFFAOYSA-N
XLogP6.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.68
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane?
The IUPAC name of 1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane (CID 126578345) is 1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane.
What is the SMILES notation for 1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane?
The canonical SMILES for 1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane is CCS(=O)CCCCCCCCCCCCCOCCCC(C)(C)C.
What is the InChIKey of 1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane?
The InChIKey is XLQXHQNPNPKCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2S/c1-5-25(23)21-16-14-12-10-8-6-7-9-11-13-15-19-24-20-17-18-22(2,3)4/h5-21H2,1-4H3.
What are the key properties of 1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane?
1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane has a molecular weight of 374.68 g/mol, XLogP of 6.89, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentoxy)-13-ethylsulfinyltridecane is sourced from PubChem (CID 126578345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).