(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid

C13H17NO2S — CID 5381011

IUPAC(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C(/S)C(=O)O)cc1
InChIInChI=1S/C13H17NO2S/c1-3-14(4-2)11-7-5-10(6-8-11)9-12(17)13(15)16/h5-9,17H,3-4H2,1-2H3,(H,15,16)/b12-9+
InChIKeyCYAKSFSMPBPKFB-FMIVXFBMSA-N
MW251.35 g/mol
LogP2.89
Rot. Bonds5

About (E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid

(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid (PubChem CID 5381011) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid
PubChem CID5381011
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C(/S)C(=O)O)cc1
InChIInChI=1S/C13H17NO2S/c1-3-14(4-2)11-7-5-10(6-8-11)9-12(17)13(15)16/h5-9,17H,3-4H2,1-2H3,(H,15,16)/b12-9+
InChIKeyCYAKSFSMPBPKFB-FMIVXFBMSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
CID 5396334
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
(E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
CID 83951124
(Z)-3-[4-(diethylamino)phenyl]-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83951109
4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline
CID 134920855
(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
CID 83951117
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate
CID 58701410
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645615
[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 141211346
4-[(Z)-2-[4-[4-[(E)-2-[4-(diethylamino)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]-N,N-diethylaniline
CID 59935150

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid (CID 5381011) is (E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid is CCN(CC)c1ccc(/C=C(/S)C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid?
The InChIKey is CYAKSFSMPBPKFB-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-14(4-2)11-7-5-10(6-8-11)9-12(17)13(15)16/h5-9,17H,3-4H2,1-2H3,(H,15,16)/b12-9+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid?
(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid has a molecular weight of 251.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 5381011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).