tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate

C12H23FO4S — CID 162642560

IUPACtert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCCOCCOCCF
InChIInChI=1S/C12H23FO4S/c1-12(2,3)17-11(14)10-18-9-8-16-7-6-15-5-4-13/h4-10H2,1-3H3
InChIKeyNSKNIBGVMKHQEY-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.06
Rot. Bonds10

About tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate

tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate (PubChem CID 162642560) has the molecular formula C12H23FO4S and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate
PubChem CID162642560
Molecular FormulaC12H23FO4S
Molecular Weight282.38 g/mol
Exact Mass282.13
IUPAC Nametert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCCOCCOCCF
InChIInChI=1S/C12H23FO4S/c1-12(2,3)17-11(14)10-18-9-8-16-7-6-15-5-4-13/h4-10H2,1-3H3
InChIKeyNSKNIBGVMKHQEY-UHFFFAOYSA-N
XLogP2.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate (CID 162642560) is tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate is CC(C)(C)OC(=O)CSCCOCCOCCF.
What is the InChIKey of tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate?
The InChIKey is NSKNIBGVMKHQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO4S/c1-12(2,3)17-11(14)10-18-9-8-16-7-6-15-5-4-13/h4-10H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate?
tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate has a molecular weight of 282.38 g/mol, XLogP of 2.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]acetate is sourced from PubChem (CID 162642560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).