tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate

C15H22FNO2S — CID 116687775

IUPACtert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate
SMILESCCNCc1cc(F)ccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C15H22FNO2S/c1-5-17-9-11-8-12(16)6-7-13(11)20-10-14(18)19-15(2,3)4/h6-8,17H,5,9-10H2,1-4H3
InChIKeyMWXPOSBZXADOMW-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate

tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate (PubChem CID 116687775) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate
PubChem CID116687775
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Nametert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate
SMILESCCNCc1cc(F)ccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C15H22FNO2S/c1-5-17-9-11-8-12(16)6-7-13(11)20-10-14(18)19-15(2,3)4/h6-8,17H,5,9-10H2,1-4H3
InChIKeyMWXPOSBZXADOMW-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate (CID 116687775) is tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate is CCNCc1cc(F)ccc1SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate?
The InChIKey is MWXPOSBZXADOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-5-17-9-11-8-12(16)6-7-13(11)20-10-14(18)19-15(2,3)4/h6-8,17H,5,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate?
tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate has a molecular weight of 299.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate is sourced from PubChem (CID 116687775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).