methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate

C14H25F3O2S — CID 87339786

IUPACmethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCCCC(F)(F)F
InChIInChI=1S/C14H25F3O2S/c1-11(2)10-12(13(18)19-3)20-9-7-5-4-6-8-14(15,16)17/h11-12H,4-10H2,1-3H3
InChIKeyWTPBFFOIGPIRBJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.82
Rot. Bonds10

About methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate

methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate (PubChem CID 87339786) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
PubChem CID87339786
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Namemethyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCCCC(F)(F)F
InChIInChI=1S/C14H25F3O2S/c1-11(2)10-12(13(18)19-3)20-9-7-5-4-6-8-14(15,16)17/h11-12H,4-10H2,1-3H3
InChIKeyWTPBFFOIGPIRBJ-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate 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 methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate (CID 87339786) is methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate is COC(=O)C(CC(C)C)SCCCCCCC(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The InChIKey is WTPBFFOIGPIRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-11(2)10-12(13(18)19-3)20-9-7-5-4-6-8-14(15,16)17/h11-12H,4-10H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate has a molecular weight of 314.41 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87339786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).