[(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate

C12H14O3S — CID 125477237

IUPAC[(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate
SMILESCC(=O)O/C(=C\SCCO)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-10(14)15-12(9-16-8-7-13)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3/b12-9-
InChIKeyDJCKFMYPWPPAKS-XFXZXTDPSA-N
MW238.31 g/mol
LogP2.27
Rot. Bonds5

About [(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate

[(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate (PubChem CID 125477237) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is [(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate.

Molecular Properties

Compound Name[(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate
PubChem CID125477237
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name[(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate
SMILESCC(=O)O/C(=C\SCCO)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-10(14)15-12(9-16-8-7-13)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3/b12-9-
InChIKeyDJCKFMYPWPPAKS-XFXZXTDPSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1Z)-1-phenylbuta-1,3-dienyl] acetate
CID 141420834
CID 162308474
CID 162308474
[(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate
CID 5372893
[(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate
CID 125477280
[acetyloxy(phenyl)methylidene]manganese
CID 135047264
[(Z)-2-(oxan-2-yl)-1-phenylethenyl] acetate
CID 24938472
acetic acid;benzoic acid;ethane-1,2-diol
CID 68854704
[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132538322
[(Z)-4-hydroxybut-2-en-2-yl] benzoate
CID 89246764
benzoyloxy(triethyl)azanium
CID 12072167
2-(2-hydroxyethyldisulfanyl)ethyl benzoate
CID 135307196
benzoic acid;2-phenylsulfanylethanol
CID 71357973

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate?
The IUPAC name of [(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate (CID 125477237) is [(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate.
What is the SMILES notation for [(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate?
The canonical SMILES for [(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate is CC(=O)O/C(=C\SCCO)c1ccccc1.
What is the InChIKey of [(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate?
The InChIKey is DJCKFMYPWPPAKS-XFXZXTDPSA-N. The full InChI is InChI=1S/C12H14O3S/c1-10(14)15-12(9-16-8-7-13)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3/b12-9-.
What are the key properties of [(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate?
[(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate has a molecular weight of 238.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate is sourced from PubChem (CID 125477237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).