13-methyl-1-(3-propoxypropylsulfinyl)tetradecane

C21H44O2S — CID 126585956

IUPAC13-methyl-1-(3-propoxypropylsulfinyl)tetradecane
SMILESCCCOCCCS(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C21H44O2S/c1-4-17-23-18-15-20-24(22)19-14-12-10-8-6-5-7-9-11-13-16-21(2)3/h21H,4-20H2,1-3H3
InChIKeyQGYUVLFMRQPYGE-UHFFFAOYSA-N
MW360.65 g/mol
LogP6.50
Rot. Bonds19

About 13-methyl-1-(3-propoxypropylsulfinyl)tetradecane

13-methyl-1-(3-propoxypropylsulfinyl)tetradecane (PubChem CID 126585956) has the molecular formula C21H44O2S and a molecular weight of 360.65 g/mol. Its IUPAC name is 13-methyl-1-(3-propoxypropylsulfinyl)tetradecane.

Molecular Properties

Compound Name13-methyl-1-(3-propoxypropylsulfinyl)tetradecane
PubChem CID126585956
Molecular FormulaC21H44O2S
Molecular Weight360.65 g/mol
Exact Mass360.31
IUPAC Name13-methyl-1-(3-propoxypropylsulfinyl)tetradecane
SMILESCCCOCCCS(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C21H44O2S/c1-4-17-23-18-15-20-24(22)19-14-12-10-8-6-5-7-9-11-13-16-21(2)3/h21H,4-20H2,1-3H3
InChIKeyQGYUVLFMRQPYGE-UHFFFAOYSA-N
XLogP6.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.65
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-methyl-1-(3-propoxypropylsulfinyl)tetradecane with MolForge

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

Launch Full Analysis

Related Compounds

24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
11-methyl-1-propoxydodecane;propane-1,2-diol
CID 88605951
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
1-butoxy-13-ethylsulfinyltridecane
CID 126585887
1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
CID 14172770
1-[2-(3-methylbutoxy)ethoxy]tetradecane
CID 59344673
6-methyl-1-propoxyheptan-4-amine
CID 106454535
1-ethoxy-17-methyloctadecane
CID 91042875
1-ethoxy-4-(4-ethoxybutylsulfinyl)butane
CID 170104267
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841
1-heptadecylsulfinylheptadecane
CID 54059826

Frequently Asked Questions

What is the IUPAC name of 13-methyl-1-(3-propoxypropylsulfinyl)tetradecane?
The IUPAC name of 13-methyl-1-(3-propoxypropylsulfinyl)tetradecane (CID 126585956) is 13-methyl-1-(3-propoxypropylsulfinyl)tetradecane.
What is the SMILES notation for 13-methyl-1-(3-propoxypropylsulfinyl)tetradecane?
The canonical SMILES for 13-methyl-1-(3-propoxypropylsulfinyl)tetradecane is CCCOCCCS(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of 13-methyl-1-(3-propoxypropylsulfinyl)tetradecane?
The InChIKey is QGYUVLFMRQPYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2S/c1-4-17-23-18-15-20-24(22)19-14-12-10-8-6-5-7-9-11-13-16-21(2)3/h21H,4-20H2,1-3H3.
What are the key properties of 13-methyl-1-(3-propoxypropylsulfinyl)tetradecane?
13-methyl-1-(3-propoxypropylsulfinyl)tetradecane has a molecular weight of 360.65 g/mol, XLogP of 6.50, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-1-(3-propoxypropylsulfinyl)tetradecane is sourced from PubChem (CID 126585956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).