ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate

C14H19F2NO2S — CID 63033799

IUPACethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate
SMILESCCNC(CCSc1cc(F)ccc1F)C(=O)OCC
InChIInChI=1S/C14H19F2NO2S/c1-3-17-12(14(18)19-4-2)7-8-20-13-9-10(15)5-6-11(13)16/h5-6,9,12,17H,3-4,7-8H2,1-2H3
InChIKeyMULOGRGEYWJYOP-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.99
Rot. Bonds8

About ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate

ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate (PubChem CID 63033799) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate
PubChem CID63033799
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Nameethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate
SMILESCCNC(CCSc1cc(F)ccc1F)C(=O)OCC
InChIInChI=1S/C14H19F2NO2S/c1-3-17-12(14(18)19-4-2)7-8-20-13-9-10(15)5-6-11(13)16/h5-6,9,12,17H,3-4,7-8H2,1-2H3
InChIKeyMULOGRGEYWJYOP-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 55145519
methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 63034697
ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate
CID 63033565
4-(2,5-difluorophenyl)sulfanyl-N-propylbutan-2-amine
CID 64649454
4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63033743
methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate
CID 63034318
ethyl 2-(ethylamino)-4-(4-fluoro-N-methylanilino)butanoate
CID 63054507
ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
CID 151544436
ethyl 2-(ethylamino)-4-propylsulfanylbutanoate
CID 63035701
ethyl 2-(ethylamino)-4-(1,3-oxazol-2-ylsulfanyl)butanoate
CID 106925058
ethyl 2-(ethylamino)-4-propan-2-ylsulfanylbutanoate
CID 63033263
4-(2,5-difluorophenoxy)-2-(ethylamino)butanamide
CID 63269722

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate?
The IUPAC name of ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate (CID 63033799) is ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate.
What is the SMILES notation for ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate?
The canonical SMILES for ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate is CCNC(CCSc1cc(F)ccc1F)C(=O)OCC.
What is the InChIKey of ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate?
The InChIKey is MULOGRGEYWJYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-3-17-12(14(18)19-4-2)7-8-20-13-9-10(15)5-6-11(13)16/h5-6,9,12,17H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate?
ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate has a molecular weight of 303.37 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate is sourced from PubChem (CID 63033799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).