2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride

C6H8ClF3OS — CID 119083017

IUPAC2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride
SMILESCC(SCCC(F)(F)F)C(=O)Cl
InChIInChI=1S/C6H8ClF3OS/c1-4(5(7)11)12-3-2-6(8,9)10/h4H,2-3H2,1H3
InChIKeyGUFKXLMKTGJJSS-UHFFFAOYSA-N
MW220.64 g/mol
LogP2.83
Rot. Bonds4

About 2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride

2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride (PubChem CID 119083017) has the molecular formula C6H8ClF3OS and a molecular weight of 220.64 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride
PubChem CID119083017
Molecular FormulaC6H8ClF3OS
Molecular Weight220.64 g/mol
Exact Mass219.99
IUPAC Name2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride
SMILESCC(SCCC(F)(F)F)C(=O)Cl
InChIInChI=1S/C6H8ClF3OS/c1-4(5(7)11)12-3-2-6(8,9)10/h4H,2-3H2,1H3
InChIKeyGUFKXLMKTGJJSS-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.64
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride 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 2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride (CID 119083017) is 2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride is CC(SCCC(F)(F)F)C(=O)Cl.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride?
The InChIKey is GUFKXLMKTGJJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF3OS/c1-4(5(7)11)12-3-2-6(8,9)10/h4H,2-3H2,1H3.
What are the key properties of 2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride?
2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride has a molecular weight of 220.64 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride is sourced from PubChem (CID 119083017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).