butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate

C9H15F3O3S — CID 123512748

IUPACbutyl 2-(3,3,3-trifluoropropylsulfinyl)acetate
SMILESCCCCOC(=O)CS(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-2-3-5-15-8(13)7-16(14)6-4-9(10,11)12/h2-7H2,1H3
InChIKeyZECVMNNWLVJVKB-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.03
Rot. Bonds7

About butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate

butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate (PubChem CID 123512748) has the molecular formula C9H15F3O3S and a molecular weight of 260.28 g/mol. Its IUPAC name is butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate.

Molecular Properties

Compound Namebutyl 2-(3,3,3-trifluoropropylsulfinyl)acetate
PubChem CID123512748
Molecular FormulaC9H15F3O3S
Molecular Weight260.28 g/mol
Exact Mass260.07
IUPAC Namebutyl 2-(3,3,3-trifluoropropylsulfinyl)acetate
SMILESCCCCOC(=O)CS(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-2-3-5-15-8(13)7-16(14)6-4-9(10,11)12/h2-7H2,1H3
InChIKeyZECVMNNWLVJVKB-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate 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 butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
The IUPAC name of butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate (CID 123512748) is butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate.
What is the SMILES notation for butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
The canonical SMILES for butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate is CCCCOC(=O)CS(=O)CCC(F)(F)F.
What is the InChIKey of butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
The InChIKey is ZECVMNNWLVJVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3S/c1-2-3-5-15-8(13)7-16(14)6-4-9(10,11)12/h2-7H2,1H3.
What are the key properties of butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate has a molecular weight of 260.28 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,3,3-trifluoropropylsulfinyl)acetate is sourced from PubChem (CID 123512748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).