S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate

C19H17NO2S — CID 169458225

IUPACS-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C#N)c(OCc2ccccc2)c1
InChIInChI=1S/C19H17NO2S/c1-15(21)23-11-5-8-16-9-10-18(13-20)19(12-16)22-14-17-6-3-2-4-7-17/h2-10,12H,11,14H2,1H3
InChIKeyVLZAIAXHTSMVHN-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.43
Rot. Bonds6

About S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate

S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169458225) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169458225
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC NameS-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C#N)c(OCc2ccccc2)c1
InChIInChI=1S/C19H17NO2S/c1-15(21)23-11-5-8-16-9-10-18(13-20)19(12-16)22-14-17-6-3-2-4-7-17/h2-10,12H,11,14H2,1H3
InChIKeyVLZAIAXHTSMVHN-UHFFFAOYSA-N
XLogP4.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate 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

S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458371
4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile
CID 170482858
4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile
CID 169478283
4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile
CID 170487913
S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458192
2-cyano-N-(4-cyano-3-phenylmethoxyphenyl)acetamide
CID 168523947
S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate
CID 169457881
5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
CID 91864212
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
2-(2-cyano-5-phenylmethoxyphenoxy)acetic acid
CID 70080910
3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol
CID 169454327

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate (CID 169458225) is S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(C#N)c(OCc2ccccc2)c1.
What is the InChIKey of S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is VLZAIAXHTSMVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-15(21)23-11-5-8-16-9-10-18(13-20)19(12-16)22-14-17-6-3-2-4-7-17/h2-10,12H,11,14H2,1H3.
What are the key properties of S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 323.42 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).