methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate

C13H19F3O2S — CID 59378473

IUPACmethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate
SMILESC#CCCCCC(C)(SCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C13H19F3O2S/c1-4-5-6-7-8-12(2,11(17)18-3)19-10-9-13(14,15)16/h1H,5-10H2,2-3H3
InChIKeyXQVKCWCZDYDJFZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.80
Rot. Bonds8

About methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate

methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate (PubChem CID 59378473) has the molecular formula C13H19F3O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate
PubChem CID59378473
Molecular FormulaC13H19F3O2S
Molecular Weight296.35 g/mol
Exact Mass296.11
IUPAC Namemethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate
SMILESC#CCCCCC(C)(SCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C13H19F3O2S/c1-4-5-6-7-8-12(2,11(17)18-3)19-10-9-13(14,15)16/h1H,5-10H2,2-3H3
InChIKeyXQVKCWCZDYDJFZ-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate 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 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate?
The IUPAC name of methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate (CID 59378473) is methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate.
What is the SMILES notation for methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate?
The canonical SMILES for methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate is C#CCCCCC(C)(SCCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate?
The InChIKey is XQVKCWCZDYDJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2S/c1-4-5-6-7-8-12(2,11(17)18-3)19-10-9-13(14,15)16/h1H,5-10H2,2-3H3.
What are the key properties of methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate?
methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate has a molecular weight of 296.35 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate is sourced from PubChem (CID 59378473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).