[(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate

C14H18O2S — CID 10753205

IUPAC[(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate
SMILESCC(=O)OCC(C)(C)/C=C/Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-12(15)16-11-14(2,3)9-10-17-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3/b10-9+
InChIKeyQRLKOFZNJWUMJQ-MDZDMXLPSA-N
MW250.36 g/mol
LogP3.88
Rot. Bonds5

About [(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate

[(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate (PubChem CID 10753205) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is [(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate
PubChem CID10753205
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name[(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate
SMILESCC(=O)OCC(C)(C)/C=C/Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-12(15)16-11-14(2,3)9-10-17-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3/b10-9+
InChIKeyQRLKOFZNJWUMJQ-MDZDMXLPSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenylsulfanylprop-2-enyl acetate
CID 85397386
[(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene
CID 11808288
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
CID 68741763
(E)-1-phenylsulfanylpent-1-en-3-one
CID 14224807
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
(Z)-1-[tert-butyl(dimethyl)silyl]-3-phenylsulfanylprop-2-en-1-one
CID 10934787
3,3,3-trifluoroprop-1-enylsulfanylbenzene
CID 73014289
[(E)-but-1-enyl]sulfanylbenzene
CID 5463005
[(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate
CID 162430900
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
[(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate
CID 101384637
tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate
CID 11103230

Frequently Asked Questions

What is the IUPAC name of [(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate?
The IUPAC name of [(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate (CID 10753205) is [(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate.
What is the SMILES notation for [(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate?
The canonical SMILES for [(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate is CC(=O)OCC(C)(C)/C=C/Sc1ccccc1.
What is the InChIKey of [(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate?
The InChIKey is QRLKOFZNJWUMJQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18O2S/c1-12(15)16-11-14(2,3)9-10-17-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3/b10-9+.
What are the key properties of [(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate?
[(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate has a molecular weight of 250.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate is sourced from PubChem (CID 10753205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).