1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane

C24H50O2S — CID 126578387

IUPAC1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane
SMILESCCS(=O)CCCCCCCCCCCCCCCOCCCC(C)(C)C
InChIInChI=1S/C24H50O2S/c1-5-27(25)23-18-16-14-12-10-8-6-7-9-11-13-15-17-21-26-22-19-20-24(2,3)4/h5-23H2,1-4H3
InChIKeyDIPSEIKHDNYTSN-UHFFFAOYSA-N
MW402.73 g/mol
LogP7.67
Rot. Bonds20

About 1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane

1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane (PubChem CID 126578387) has the molecular formula C24H50O2S and a molecular weight of 402.73 g/mol. Its IUPAC name is 1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane.

Molecular Properties

Compound Name1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane
PubChem CID126578387
Molecular FormulaC24H50O2S
Molecular Weight402.73 g/mol
Exact Mass402.35
IUPAC Name1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane
SMILESCCS(=O)CCCCCCCCCCCCCCCOCCCC(C)(C)C
InChIInChI=1S/C24H50O2S/c1-5-27(25)23-18-16-14-12-10-8-6-7-9-11-13-15-17-21-26-22-19-20-24(2,3)4/h5-23H2,1-4H3
InChIKeyDIPSEIKHDNYTSN-UHFFFAOYSA-N
XLogP7.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane?
The IUPAC name of 1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane (CID 126578387) is 1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane.
What is the SMILES notation for 1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane?
The canonical SMILES for 1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane is CCS(=O)CCCCCCCCCCCCCCCOCCCC(C)(C)C.
What is the InChIKey of 1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane?
The InChIKey is DIPSEIKHDNYTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O2S/c1-5-27(25)23-18-16-14-12-10-8-6-7-9-11-13-15-17-21-26-22-19-20-24(2,3)4/h5-23H2,1-4H3.
What are the key properties of 1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane?
1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane has a molecular weight of 402.73 g/mol, XLogP of 7.67, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentoxy)-15-ethylsulfinylpentadecane is sourced from PubChem (CID 126578387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).