methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate

C7H9F3O3S — CID 11195574

IUPACmethyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate
SMILESCOC(=O)[C@@H](CC(F)(F)F)SC(C)=O
InChIInChI=1S/C7H9F3O3S/c1-4(11)14-5(6(12)13-2)3-7(8,9)10/h5H,3H2,1-2H3/t5-/m1/s1
InChIKeyQRICUCSHJDXJPV-RXMQYKEDSA-N
MW230.21 g/mol
LogP1.76
Rot. Bonds3

About methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate

methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate (PubChem CID 11195574) has the molecular formula C7H9F3O3S and a molecular weight of 230.21 g/mol. Its IUPAC name is methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate
PubChem CID11195574
Molecular FormulaC7H9F3O3S
Molecular Weight230.21 g/mol
Exact Mass230.02
IUPAC Namemethyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate
SMILESCOC(=O)[C@@H](CC(F)(F)F)SC(C)=O
InChIInChI=1S/C7H9F3O3S/c1-4(11)14-5(6(12)13-2)3-7(8,9)10/h5H,3H2,1-2H3/t5-/m1/s1
InChIKeyQRICUCSHJDXJPV-RXMQYKEDSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate 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 (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate?
The IUPAC name of methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate (CID 11195574) is methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate is COC(=O)[C@@H](CC(F)(F)F)SC(C)=O.
What is the InChIKey of methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate?
The InChIKey is QRICUCSHJDXJPV-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H9F3O3S/c1-4(11)14-5(6(12)13-2)3-7(8,9)10/h5H,3H2,1-2H3/t5-/m1/s1.
What are the key properties of methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate?
methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate has a molecular weight of 230.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate is sourced from PubChem (CID 11195574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).