[(E)-3-phenylsulfanylbut-2-en-2-yl] acetate

C12H14O2S — CID 14435298

IUPAC[(E)-3-phenylsulfanylbut-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C(\C)Sc1ccccc1
InChIInChI=1S/C12H14O2S/c1-9(14-11(3)13)10(2)15-12-7-5-4-6-8-12/h4-8H,1-3H3/b10-9+
InChIKeyYUDMYNNZOFUFSF-MDZDMXLPSA-N
MW222.31 g/mol
LogP3.59
Rot. Bonds3

About [(E)-3-phenylsulfanylbut-2-en-2-yl] acetate

[(E)-3-phenylsulfanylbut-2-en-2-yl] acetate (PubChem CID 14435298) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is [(E)-3-phenylsulfanylbut-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-3-phenylsulfanylbut-2-en-2-yl] acetate
PubChem CID14435298
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name[(E)-3-phenylsulfanylbut-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C(\C)Sc1ccccc1
InChIInChI=1S/C12H14O2S/c1-9(14-11(3)13)10(2)15-12-7-5-4-6-8-12/h4-8H,1-3H3/b10-9+
InChIKeyYUDMYNNZOFUFSF-MDZDMXLPSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Phenylthio)acetic acid
CID 59541
Methyl 2-(phenylsulfinyl)acetate
CID 84191
Ethanethioic acid, S-phenyl ester
CID 13630
17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Propionic acid, 2-methyl-2-(phenylthio)-
CID 199886
2-(Phenylsulfanyl)propanoic acid
CID 271499
3-Phenylthiopropan-2-one
CID 247129
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylsulfanylbut-2-en-2-yl] acetate?
The IUPAC name of [(E)-3-phenylsulfanylbut-2-en-2-yl] acetate (CID 14435298) is [(E)-3-phenylsulfanylbut-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-3-phenylsulfanylbut-2-en-2-yl] acetate?
The canonical SMILES for [(E)-3-phenylsulfanylbut-2-en-2-yl] acetate is CC(=O)O/C(C)=C(\C)Sc1ccccc1.
What is the InChIKey of [(E)-3-phenylsulfanylbut-2-en-2-yl] acetate?
The InChIKey is YUDMYNNZOFUFSF-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9(14-11(3)13)10(2)15-12-7-5-4-6-8-12/h4-8H,1-3H3/b10-9+.
What are the key properties of [(E)-3-phenylsulfanylbut-2-en-2-yl] acetate?
[(E)-3-phenylsulfanylbut-2-en-2-yl] acetate has a molecular weight of 222.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylsulfanylbut-2-en-2-yl] acetate is sourced from PubChem (CID 14435298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).