tert-butyl 2-(4-fluorobutylsulfanyl)acetate

C10H19FO2S — CID 123141997

IUPACtert-butyl 2-(4-fluorobutylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSCCCCF
InChIInChI=1S/C10H19FO2S/c1-10(2,3)13-9(12)8-14-7-5-4-6-11/h4-8H2,1-3H3
InChIKeyMFUHUPYIYGZHKK-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.81
Rot. Bonds6

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

tert-butyl 2-(4-fluorobutylsulfanyl)acetate (PubChem CID 123141997) has the molecular formula C10H19FO2S and a molecular weight of 222.32 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorobutylsulfanyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorobutylsulfanyl)acetate
PubChem CID123141997
Molecular FormulaC10H19FO2S
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Nametert-butyl 2-(4-fluorobutylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSCCCCF
InChIInChI=1S/C10H19FO2S/c1-10(2,3)13-9(12)8-14-7-5-4-6-11/h4-8H2,1-3H3
InChIKeyMFUHUPYIYGZHKK-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.81
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)acetate?
The IUPAC name of tert-butyl 2-(4-fluorobutylsulfanyl)acetate (CID 123141997) is tert-butyl 2-(4-fluorobutylsulfanyl)acetate.
What is the SMILES notation for tert-butyl 2-(4-fluorobutylsulfanyl)acetate?
The canonical SMILES for tert-butyl 2-(4-fluorobutylsulfanyl)acetate is CC(C)(C)OC(=O)CSCCCCF.
What is the InChIKey of tert-butyl 2-(4-fluorobutylsulfanyl)acetate?
The InChIKey is MFUHUPYIYGZHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2S/c1-10(2,3)13-9(12)8-14-7-5-4-6-11/h4-8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-fluorobutylsulfanyl)acetate?
tert-butyl 2-(4-fluorobutylsulfanyl)acetate has a molecular weight of 222.32 g/mol, XLogP of 2.81, 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)acetate is sourced from PubChem (CID 123141997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).