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

C10H17F3O2S — CID 87341637

IUPACethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
SMILESCCOC(=O)C(SCCC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3O2S/c1-4-15-9(14)8(7(2)3)16-6-5-10(11,12)13/h7-8H,4-6H2,1-3H3
InChIKeyHDTFWEMLYUMDER-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.26
Rot. Bonds6

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

ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate (PubChem CID 87341637) has the molecular formula C10H17F3O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
PubChem CID87341637
Molecular FormulaC10H17F3O2S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Nameethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
SMILESCCOC(=O)C(SCCC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3O2S/c1-4-15-9(14)8(7(2)3)16-6-5-10(11,12)13/h7-8H,4-6H2,1-3H3
InChIKeyHDTFWEMLYUMDER-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)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 ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate (CID 87341637) is ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate is CCOC(=O)C(SCCC(F)(F)F)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate?
The InChIKey is HDTFWEMLYUMDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2S/c1-4-15-9(14)8(7(2)3)16-6-5-10(11,12)13/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate?
ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate has a molecular weight of 258.30 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate is sourced from PubChem (CID 87341637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).