S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate

C17H15ClO2S — CID 678954

IUPACS-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate
SMILESCCOc1ccc(C=CC(=O)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO2S/c1-2-20-15-8-3-13(4-9-15)5-12-17(19)21-16-10-6-14(18)7-11-16/h3-12H,2H2,1H3
InChIKeySLPQOTDLSRIWMG-UHFFFAOYSA-N
MW318.83 g/mol
LogP5.07
Rot. Bonds5

About S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate

S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate (PubChem CID 678954) has the molecular formula C17H15ClO2S and a molecular weight of 318.83 g/mol. Its IUPAC name is S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate
PubChem CID678954
Molecular FormulaC17H15ClO2S
Molecular Weight318.83 g/mol
Exact Mass318.05
IUPAC NameS-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate
SMILESCCOc1ccc(C=CC(=O)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO2S/c1-2-20-15-8-3-13(4-9-15)5-12-17(19)21-16-10-6-14(18)7-11-16/h3-12H,2H2,1H3
InChIKeySLPQOTDLSRIWMG-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.83
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate
CID 10039042
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)sulfonylprop-2-enamide
CID 52636492
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 797266
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638
(E)-N-(2,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227087
(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731144
(E)-3-(4-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 28639843

Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate?
The IUPAC name of S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate (CID 678954) is S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate.
What is the SMILES notation for S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate?
The canonical SMILES for S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate is CCOc1ccc(C=CC(=O)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate?
The InChIKey is SLPQOTDLSRIWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO2S/c1-2-20-15-8-3-13(4-9-15)5-12-17(19)21-16-10-6-14(18)7-11-16/h3-12H,2H2,1H3.
What are the key properties of S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate?
S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate has a molecular weight of 318.83 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate is sourced from PubChem (CID 678954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).