S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate

C14H17NO2S — CID 169457880

IUPACS-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C14H17NO2S/c1-11(16)18-9-5-7-12-6-4-8-13(10-12)14(17)15(2)3/h4-8,10H,9H2,1-3H3
InChIKeyMEFAIEGAHGPZGT-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.68
Rot. Bonds4

About S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate

S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate (PubChem CID 169457880) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate
PubChem CID169457880
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameS-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C14H17NO2S/c1-11(16)18-9-5-7-12-6-4-8-13(10-12)14(17)15(2)3/h4-8,10H,9H2,1-3H3
InChIKeyMEFAIEGAHGPZGT-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[3-(methylamino)prop-1-enyl]benzamide
CID 169474233
S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458192
S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate
CID 169458219
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481036
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
(Z)-6-(3-acetylphenyl)-N,N-dimethylhex-5-enamide
CID 138465388
S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate
CID 169457916

Frequently Asked Questions

What is the IUPAC name of S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate (CID 169457880) is S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate?
The InChIKey is MEFAIEGAHGPZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-11(16)18-9-5-7-12-6-4-8-13(10-12)14(17)15(2)3/h4-8,10H,9H2,1-3H3.
What are the key properties of S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate?
S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate has a molecular weight of 263.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).