1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane

C25H52O2S — CID 126578428

IUPAC1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane
SMILESCC(C)CCCCCCCCCCCCS(=O)CCCOCCCC(C)(C)C
InChIInChI=1S/C25H52O2S/c1-24(2)18-14-12-10-8-6-7-9-11-13-15-22-28(26)23-17-21-27-20-16-19-25(3,4)5/h24H,6-23H2,1-5H3
InChIKeyMYMYSOPOOYZBDO-UHFFFAOYSA-N
MW416.76 g/mol
LogP7.92
Rot. Bonds20

About 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane

1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane (PubChem CID 126578428) has the molecular formula C25H52O2S and a molecular weight of 416.76 g/mol. Its IUPAC name is 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane.

Molecular Properties

Compound Name1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane
PubChem CID126578428
Molecular FormulaC25H52O2S
Molecular Weight416.76 g/mol
Exact Mass416.37
IUPAC Name1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane
SMILESCC(C)CCCCCCCCCCCCS(=O)CCCOCCCC(C)(C)C
InChIInChI=1S/C25H52O2S/c1-24(2)18-14-12-10-8-6-7-9-11-13-15-22-28(26)23-17-21-27-20-16-19-25(3,4)5/h24H,6-23H2,1-5H3
InChIKeyMYMYSOPOOYZBDO-UHFFFAOYSA-N
XLogP7.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 57.92
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-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane?
The IUPAC name of 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane (CID 126578428) is 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane.
What is the SMILES notation for 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane?
The canonical SMILES for 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane is CC(C)CCCCCCCCCCCCS(=O)CCCOCCCC(C)(C)C.
What is the InChIKey of 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane?
The InChIKey is MYMYSOPOOYZBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O2S/c1-24(2)18-14-12-10-8-6-7-9-11-13-15-22-28(26)23-17-21-27-20-16-19-25(3,4)5/h24H,6-23H2,1-5H3.
What are the key properties of 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane?
1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane has a molecular weight of 416.76 g/mol, XLogP of 7.92, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane is sourced from PubChem (CID 126578428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).