3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid

C10H21NO2S — CID 64914311

IUPAC3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
SMILESCCN(CC)CCSCC(C)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-4-11(5-2)6-7-14-8-9(3)10(12)13/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyFXKAEWDMOVWHDP-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.78
Rot. Bonds8

About 3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid

3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid (PubChem CID 64914311) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
PubChem CID64914311
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
SMILESCCN(CC)CCSCC(C)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-4-11(5-2)6-7-14-8-9(3)10(12)13/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyFXKAEWDMOVWHDP-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-(diethylamino)ethylsulfanyl]propan-2-ol
CID 106933404
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
CID 114524661
2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol
CID 134444307
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-(ethoxymethylsulfanyl)-2-methylpropanoic acid
CID 65364497
3-[3-(diethylamino)propyl-(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82329011
3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid
CID 64916087
2-[2-(diethylamino)ethylsulfanyl]pentanoic acid
CID 83038190
3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid
CID 106721869

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid (CID 64914311) is 3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid is CCN(CC)CCSCC(C)C(=O)O.
What is the InChIKey of 3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid?
The InChIKey is FXKAEWDMOVWHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-4-11(5-2)6-7-14-8-9(3)10(12)13/h9H,4-8H2,1-3H3,(H,12,13).
What are the key properties of 3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid?
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid has a molecular weight of 219.35 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 64914311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).