(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid

C13H17NO2S — CID 116956346

IUPAC(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCCSc1ccc(C(/C=C/C(=O)O)NC)cc1
InChIInChI=1S/C13H17NO2S/c1-3-17-11-6-4-10(5-7-11)12(14-2)8-9-13(15)16/h4-9,12,14H,3H2,1-2H3,(H,15,16)/b9-8+
InChIKeyVTTQFNLKUKFERA-CMDGGOBGSA-N
MW251.35 g/mol
LogP2.70
Rot. Bonds6

About (E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid

(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid (PubChem CID 116956346) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid
PubChem CID116956346
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCCSc1ccc(C(/C=C/C(=O)O)NC)cc1
InChIInChI=1S/C13H17NO2S/c1-3-17-11-6-4-10(5-7-11)12(14-2)8-9-13(15)16/h4-9,12,14H,3H2,1-2H3,(H,15,16)/b9-8+
InChIKeyVTTQFNLKUKFERA-CMDGGOBGSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid
CID 116910766
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
CID 82473470
(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956277
4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one
CID 116956055
1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958179
3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924218
but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 67862670
1-(4-ethylsulfanylphenyl)-1-(methylamino)propan-2-ol
CID 116859470
2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
CID 116945100
(E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid
CID 116956358
2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde
CID 145181341
1-(4-ethylsulfanylphenyl)-1-(furan-3-yl)-N-methylmethanamine
CID 106848987

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid (CID 116956346) is (E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid is CCSc1ccc(C(/C=C/C(=O)O)NC)cc1.
What is the InChIKey of (E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid?
The InChIKey is VTTQFNLKUKFERA-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-17-11-6-4-10(5-7-11)12(14-2)8-9-13(15)16/h4-9,12,14H,3H2,1-2H3,(H,15,16)/b9-8+.
What are the key properties of (E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid?
(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid has a molecular weight of 251.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid is sourced from PubChem (CID 116956346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).