tert-butyl 2-(3-fluoropropylsulfanyl)acetate

C9H17FO2S — CID 123868373

IUPACtert-butyl 2-(3-fluoropropylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSCCCF
InChIInChI=1S/C9H17FO2S/c1-9(2,3)12-8(11)7-13-6-4-5-10/h4-7H2,1-3H3
InChIKeyYMEDRAJSBKQBQI-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl 2-(3-fluoropropylsulfanyl)acetate

tert-butyl 2-(3-fluoropropylsulfanyl)acetate (PubChem CID 123868373) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is tert-butyl 2-(3-fluoropropylsulfanyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluoropropylsulfanyl)acetate
PubChem CID123868373
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Nametert-butyl 2-(3-fluoropropylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSCCCF
InChIInChI=1S/C9H17FO2S/c1-9(2,3)12-8(11)7-13-6-4-5-10/h4-7H2,1-3H3
InChIKeyYMEDRAJSBKQBQI-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(3-fluoropropylsulfanyl)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 tert-butyl 2-(3-fluoropropylsulfanyl)acetate?
The IUPAC name of tert-butyl 2-(3-fluoropropylsulfanyl)acetate (CID 123868373) is tert-butyl 2-(3-fluoropropylsulfanyl)acetate.
What is the SMILES notation for tert-butyl 2-(3-fluoropropylsulfanyl)acetate?
The canonical SMILES for tert-butyl 2-(3-fluoropropylsulfanyl)acetate is CC(C)(C)OC(=O)CSCCCF.
What is the InChIKey of tert-butyl 2-(3-fluoropropylsulfanyl)acetate?
The InChIKey is YMEDRAJSBKQBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-9(2,3)12-8(11)7-13-6-4-5-10/h4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(3-fluoropropylsulfanyl)acetate?
tert-butyl 2-(3-fluoropropylsulfanyl)acetate has a molecular weight of 208.30 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluoropropylsulfanyl)acetate is sourced from PubChem (CID 123868373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).