tert-butyl 2-(4-fluorobutylsulfanyl)propanoate

C11H21FO2S — CID 87341709

IUPACtert-butyl 2-(4-fluorobutylsulfanyl)propanoate
SMILESCC(SCCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21FO2S/c1-9(15-8-6-5-7-12)10(13)14-11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyUSTGPIUDKQCECA-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.20
Rot. Bonds6

About tert-butyl 2-(4-fluorobutylsulfanyl)propanoate

tert-butyl 2-(4-fluorobutylsulfanyl)propanoate (PubChem CID 87341709) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorobutylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorobutylsulfanyl)propanoate
PubChem CID87341709
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Nametert-butyl 2-(4-fluorobutylsulfanyl)propanoate
SMILESCC(SCCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21FO2S/c1-9(15-8-6-5-7-12)10(13)14-11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyUSTGPIUDKQCECA-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluorobutylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(4-fluorobutylsulfanyl)propanoate (CID 87341709) is tert-butyl 2-(4-fluorobutylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(4-fluorobutylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(4-fluorobutylsulfanyl)propanoate is CC(SCCCCF)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-fluorobutylsulfanyl)propanoate?
The InChIKey is USTGPIUDKQCECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-9(15-8-6-5-7-12)10(13)14-11(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(4-fluorobutylsulfanyl)propanoate?
tert-butyl 2-(4-fluorobutylsulfanyl)propanoate has a molecular weight of 236.35 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorobutylsulfanyl)propanoate is sourced from PubChem (CID 87341709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).