ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate

C15H21F2NO2S — CID 63033565

IUPACethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate
SMILESCCCNC(CCSc1ccc(F)c(F)c1)C(=O)OCC
InChIInChI=1S/C15H21F2NO2S/c1-3-8-18-14(15(19)20-4-2)7-9-21-11-5-6-12(16)13(17)10-11/h5-6,10,14,18H,3-4,7-9H2,1-2H3
InChIKeyOQSGLCYZHBDXGN-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.38
Rot. Bonds9

About ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate

ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate (PubChem CID 63033565) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate
PubChem CID63033565
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Nameethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate
SMILESCCCNC(CCSc1ccc(F)c(F)c1)C(=O)OCC
InChIInChI=1S/C15H21F2NO2S/c1-3-8-18-14(15(19)20-4-2)7-9-21-11-5-6-12(16)13(17)10-11/h5-6,10,14,18H,3-4,7-9H2,1-2H3
InChIKeyOQSGLCYZHBDXGN-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 63033799
ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
CID 63034297
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate
CID 63053989
4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035233
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
2-amino-4-(3,4-difluorophenyl)sulfanylbutanamide
CID 63033564
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate
CID 63035411
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63033743

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate?
The IUPAC name of ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate (CID 63033565) is ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate.
What is the SMILES notation for ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate?
The canonical SMILES for ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate is CCCNC(CCSc1ccc(F)c(F)c1)C(=O)OCC.
What is the InChIKey of ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate?
The InChIKey is OQSGLCYZHBDXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-3-8-18-14(15(19)20-4-2)7-9-21-11-5-6-12(16)13(17)10-11/h5-6,10,14,18H,3-4,7-9H2,1-2H3.
What are the key properties of ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate?
ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate has a molecular weight of 317.40 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate is sourced from PubChem (CID 63033565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).