4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid

C12H23NO2S — CID 77100829

IUPAC4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid
SMILESCCC(=CCSCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-4-11(12(14)15)7-9-16-10-8-13(5-2)6-3/h7H,4-6,8-10H2,1-3H3,(H,14,15)
InChIKeyAZSIYWJEHLFAKO-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.48
Rot. Bonds9

About 4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid

4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid (PubChem CID 77100829) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid
PubChem CID77100829
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid
SMILESCCC(=CCSCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-4-11(12(14)15)7-9-16-10-8-13(5-2)6-3/h7H,4-6,8-10H2,1-3H3,(H,14,15)
InChIKeyAZSIYWJEHLFAKO-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid
CID 77102052
2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid
CID 77101369
2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid
CID 77101424
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid
CID 77100771
5-bromo-2-ethylpent-2-enoic acid
CID 173418213
2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid
CID 107775852
methyl 4-(2-aminoethylsulfanyl)-2-ethylbut-2-enoate
CID 77100823
2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid
CID 77101584
(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid
CID 102994735
2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid
CID 77102101
2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid
CID 77101472

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid (CID 77100829) is 4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid is CCC(=CCSCCN(CC)CC)C(=O)O.
What is the InChIKey of 4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid?
The InChIKey is AZSIYWJEHLFAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-11(12(14)15)7-9-16-10-8-13(5-2)6-3/h7H,4-6,8-10H2,1-3H3,(H,14,15).
What are the key properties of 4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid?
4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid has a molecular weight of 245.39 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).