2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate

C13H23F3O2S — CID 174648552

IUPAC2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate
SMILESCCCCC(=O)OCC(CC)SCCCC(F)(F)F
InChIInChI=1S/C13H23F3O2S/c1-3-5-7-12(17)18-10-11(4-2)19-9-6-8-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyOZSAYBXUUWRWMW-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.57
Rot. Bonds10

About 2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate

2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate (PubChem CID 174648552) has the molecular formula C13H23F3O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate
PubChem CID174648552
Molecular FormulaC13H23F3O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Name2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate
SMILESCCCCC(=O)OCC(CC)SCCCC(F)(F)F
InChIInChI=1S/C13H23F3O2S/c1-3-5-7-12(17)18-10-11(4-2)19-9-6-8-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyOZSAYBXUUWRWMW-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate 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

2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate
CID 174660163
2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate
CID 174648418
2-(6,6-difluoroheptylsulfanyl)butyl butanoate
CID 174648374
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate
CID 170545928
2-hydroxybutyl dodecanoate
CID 22965532
2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate
CID 174648403
6,6,6-trifluorohexylsulfanyl hexanoate
CID 162541325
3-[3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoyloxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 170545927
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
bis(2-hydroxybutyl) hexanedioate
CID 54127903

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate (CID 174648552) is 2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate is CCCCC(=O)OCC(CC)SCCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate?
The InChIKey is OZSAYBXUUWRWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2S/c1-3-5-7-12(17)18-10-11(4-2)19-9-6-8-13(14,15)16/h11H,3-10H2,1-2H3.
What are the key properties of 2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate?
2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate has a molecular weight of 300.39 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate is sourced from PubChem (CID 174648552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).