15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane

C21H43FOS — CID 126585896

IUPAC15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane
SMILESCSC(C)CCOCCCCCCCCCCCCCCC(C)F
InChIInChI=1S/C21H43FOS/c1-20(22)16-14-12-10-8-6-4-5-7-9-11-13-15-18-23-19-17-21(2)24-3/h20-21H,4-19H2,1-3H3
InChIKeyNGTBIFQDMPDSTQ-UHFFFAOYSA-N
MW362.64 g/mol
LogP7.57
Rot. Bonds19

About 15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane

15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane (PubChem CID 126585896) has the molecular formula C21H43FOS and a molecular weight of 362.64 g/mol. Its IUPAC name is 15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane.

Molecular Properties

Compound Name15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane
PubChem CID126585896
Molecular FormulaC21H43FOS
Molecular Weight362.64 g/mol
Exact Mass362.30
IUPAC Name15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane
SMILESCSC(C)CCOCCCCCCCCCCCCCCC(C)F
InChIInChI=1S/C21H43FOS/c1-20(22)16-14-12-10-8-6-4-5-7-9-11-13-15-18-23-19-17-21(2)24-3/h20-21H,4-19H2,1-3H3
InChIKeyNGTBIFQDMPDSTQ-UHFFFAOYSA-N
XLogP7.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane 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 15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane?
The IUPAC name of 15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane (CID 126585896) is 15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane.
What is the SMILES notation for 15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane?
The canonical SMILES for 15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane is CSC(C)CCOCCCCCCCCCCCCCCC(C)F.
What is the InChIKey of 15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane?
The InChIKey is NGTBIFQDMPDSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43FOS/c1-20(22)16-14-12-10-8-6-4-5-7-9-11-13-15-18-23-19-17-21(2)24-3/h20-21H,4-19H2,1-3H3.
What are the key properties of 15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane?
15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane has a molecular weight of 362.64 g/mol, XLogP of 7.57, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-1-(3-methylsulfanylbutoxy)hexadecane is sourced from PubChem (CID 126585896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).