(E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid

C12H12O4S — CID 152779241

IUPAC(E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid
SMILESCCOc1ccc(/C(=C\C(=O)O)C(=O)S)cc1
InChIInChI=1S/C12H12O4S/c1-2-16-9-5-3-8(4-6-9)10(12(15)17)7-11(13)14/h3-7H,2H2,1H3,(H,13,14)(H,15,17)/b10-7+
InChIKeyYATDQQBEPHUDAX-JXMROGBWSA-N
MW252.29 g/mol
LogP2.01
Rot. Bonds5

About (E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid

(E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid (PubChem CID 152779241) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid
PubChem CID152779241
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name(E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid
SMILESCCOc1ccc(/C(=C\C(=O)O)C(=O)S)cc1
InChIInChI=1S/C12H12O4S/c1-2-16-9-5-3-8(4-6-9)10(12(15)17)7-11(13)14/h3-7H,2H2,1H3,(H,13,14)(H,15,17)/b10-7+
InChIKeyYATDQQBEPHUDAX-JXMROGBWSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid
CID 82086838
(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 87803480
(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
CID 20834174
(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 40572669
2-(4-ethoxyphenyl)-2-oxoacetic acid
CID 5054841
(Z)-3-(4-ethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83950433
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
4-(4-ethoxyphenyl)benzamide
CID 163572533

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid (CID 152779241) is (E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid is CCOc1ccc(/C(=C\C(=O)O)C(=O)S)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid?
The InChIKey is YATDQQBEPHUDAX-JXMROGBWSA-N. The full InChI is InChI=1S/C12H12O4S/c1-2-16-9-5-3-8(4-6-9)10(12(15)17)7-11(13)14/h3-7H,2H2,1H3,(H,13,14)(H,15,17)/b10-7+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid?
(E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid has a molecular weight of 252.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid is sourced from PubChem (CID 152779241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).