ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate

C9H15F3O2S — CID 59253210

IUPACethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate
SMILESCCOC(=O)C(C)(C)SCCC(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-4-14-7(13)8(2,3)15-6-5-9(10,11)12/h4-6H2,1-3H3
InChIKeyWXSGYRVGXSCNSY-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.01
Rot. Bonds5

About ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate

ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate (PubChem CID 59253210) has the molecular formula C9H15F3O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate
PubChem CID59253210
Molecular FormulaC9H15F3O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC Nameethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate
SMILESCCOC(=O)C(C)(C)SCCC(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-4-14-7(13)8(2,3)15-6-5-9(10,11)12/h4-6H2,1-3H3
InChIKeyWXSGYRVGXSCNSY-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate 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 ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate (CID 59253210) is ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate is CCOC(=O)C(C)(C)SCCC(F)(F)F.
What is the InChIKey of ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate?
The InChIKey is WXSGYRVGXSCNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2S/c1-4-14-7(13)8(2,3)15-6-5-9(10,11)12/h4-6H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate?
ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate has a molecular weight of 244.28 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanoate is sourced from PubChem (CID 59253210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).