methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate

C12H21F3O2S — CID 87339878

IUPACmethyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate
SMILESCOC(=O)C(SCCCCCC(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3O2S/c1-9(2)10(11(16)17-3)18-8-6-4-5-7-12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyFPXKJOBJTKTHDJ-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.04
Rot. Bonds8

About methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate

methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate (PubChem CID 87339878) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate
PubChem CID87339878
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Namemethyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate
SMILESCOC(=O)C(SCCCCCC(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3O2S/c1-9(2)10(11(16)17-3)18-8-6-4-5-7-12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyFPXKJOBJTKTHDJ-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate 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 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate?
The IUPAC name of methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate (CID 87339878) is methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate is COC(=O)C(SCCCCCC(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate?
The InChIKey is FPXKJOBJTKTHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-9(2)10(11(16)17-3)18-8-6-4-5-7-12(13,14)15/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate?
methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate has a molecular weight of 286.36 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate is sourced from PubChem (CID 87339878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).