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

C14H19NO2S — CID 116910766

IUPAC(E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid
SMILESCCSc1ccc(C(/C=C/C(=O)O)N(C)C)cc1
InChIInChI=1S/C14H19NO2S/c1-4-18-12-7-5-11(6-8-12)13(15(2)3)9-10-14(16)17/h5-10,13H,4H2,1-3H3,(H,16,17)/b10-9+
InChIKeySIACZCOLDOAXIK-MDZDMXLPSA-N
MW265.38 g/mol
LogP3.04
Rot. Bonds6

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

(E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid (PubChem CID 116910766) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid
PubChem CID116910766
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name(E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid
SMILESCCSc1ccc(C(/C=C/C(=O)O)N(C)C)cc1
InChIInChI=1S/C14H19NO2S/c1-4-18-12-7-5-11(6-8-12)13(15(2)3)9-10-14(16)17/h5-10,13H,4H2,1-3H3,(H,16,17)/b10-9+
InChIKeySIACZCOLDOAXIK-MDZDMXLPSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid
CID 116910714
(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956346
(E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid
CID 116910709
1-(4-ethylsulfanylphenyl)-N',N'-dimethylmethanediamine
CID 116909120
2-(4-ethylsulfanyl-N-methylanilino)propanoic acid
CID 117041875
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
CID 82473470
1-(dimethylamino)-1-(4-ethylsulfanylphenyl)-2-methylpropan-2-ol
CID 116911368
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one
CID 143015624
2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
CID 116945100
2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile
CID 116909818
4-(dimethylamino)hex-2-enoic acid
CID 173288981

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid (CID 116910766) is (E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid is CCSc1ccc(C(/C=C/C(=O)O)N(C)C)cc1.
What is the InChIKey of (E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid?
The InChIKey is SIACZCOLDOAXIK-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-4-18-12-7-5-11(6-8-12)13(15(2)3)9-10-14(16)17/h5-10,13H,4H2,1-3H3,(H,16,17)/b10-9+.
What are the key properties of (E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid?
(E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid has a molecular weight of 265.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid is sourced from PubChem (CID 116910766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).