3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid

C12H12O3S — CID 175386431

IUPAC3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid
SMILESCCOC(=S)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C12H12O3S/c1-2-15-12(16)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,2H2,1H3,(H,13,14)
InChIKeyJMKUFCFIGVXQSZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.50
Rot. Bonds4

About 3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid

3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid (PubChem CID 175386431) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid
PubChem CID175386431
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid
SMILESCCOC(=S)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C12H12O3S/c1-2-15-12(16)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,2H2,1H3,(H,13,14)
InChIKeyJMKUFCFIGVXQSZ-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
ethanol;3-phenylprop-2-enoic acid
CID 158830805
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid (CID 175386431) is 3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid is CCOC(=S)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid?
The InChIKey is JMKUFCFIGVXQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-2-15-12(16)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,2H2,1H3,(H,13,14).
What are the key properties of 3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid?
3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid has a molecular weight of 236.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid is sourced from PubChem (CID 175386431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).