ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate

C14H20FNO2S — CID 55014940

IUPACethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate
SMILESCCOC(=O)CSC(c1ccc(F)cc1)C(N)CC
InChIInChI=1S/C14H20FNO2S/c1-3-12(16)14(19-9-13(17)18-4-2)10-5-7-11(15)8-6-10/h5-8,12,14H,3-4,9,16H2,1-2H3
InChIKeyDHACDGDPPNYPGM-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate

ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate (PubChem CID 55014940) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate
PubChem CID55014940
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Nameethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate
SMILESCCOC(=O)CSC(c1ccc(F)cc1)C(N)CC
InChIInChI=1S/C14H20FNO2S/c1-3-12(16)14(19-9-13(17)18-4-2)10-5-7-11(15)8-6-10/h5-8,12,14H,3-4,9,16H2,1-2H3
InChIKeyDHACDGDPPNYPGM-UHFFFAOYSA-N
XLogP2.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate
CID 55014890
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate
CID 116686938
ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate
CID 55019544
(2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one
CID 145366921
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate
CID 116686888
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
1-butan-2-ylsulfanyl-1-(4-fluorophenyl)butan-2-amine
CID 55015180
(2-amino-2-oxoethyl) 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
CID 7752640
ethyl 3-amino-4-(4-fluorophenyl)butanoate
CID 82351777

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate (CID 55014940) is ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate is CCOC(=O)CSC(c1ccc(F)cc1)C(N)CC.
What is the InChIKey of ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate?
The InChIKey is DHACDGDPPNYPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-3-12(16)14(19-9-13(17)18-4-2)10-5-7-11(15)8-6-10/h5-8,12,14H,3-4,9,16H2,1-2H3.
What are the key properties of ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate?
ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate has a molecular weight of 285.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate is sourced from PubChem (CID 55014940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).