5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid

C15H21F2NO2S — CID 106807405

IUPAC5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
SMILESCCNC(CC)(CCCSc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C15H21F2NO2S/c1-3-15(14(19)20,18-4-2)8-5-9-21-13-10-11(16)6-7-12(13)17/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyDPJGRSXNJJHTNR-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.68
Rot. Bonds9

About 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid

5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid (PubChem CID 106807405) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
PubChem CID106807405
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
SMILESCCNC(CC)(CCCSc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C15H21F2NO2S/c1-3-15(14(19)20,18-4-2)8-5-9-21-13-10-11(16)6-7-12(13)17/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyDPJGRSXNJJHTNR-UHFFFAOYSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-difluorophenoxy)-2-ethyl-2-(ethylamino)pentanoic acid
CID 106806922
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile
CID 106805243
5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807484
5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807590
2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid
CID 106807267
3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol
CID 106811633
2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid
CID 106807129
2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid
CID 106807288
2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
CID 106807470
2-ethyl-2-(ethylamino)-5-(3-fluoro-N-methylanilino)pentanoic acid
CID 106806123
2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid
CID 106807412
2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid
CID 78950760

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
The IUPAC name of 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid (CID 106807405) is 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid.
What is the SMILES notation for 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
The canonical SMILES for 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid is CCNC(CC)(CCCSc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
The InChIKey is DPJGRSXNJJHTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-3-15(14(19)20,18-4-2)8-5-9-21-13-10-11(16)6-7-12(13)17/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid has a molecular weight of 317.40 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid is sourced from PubChem (CID 106807405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).