[(1R)-1-phenylsulfanylprop-2-enyl] acetate

C11H12O2S — CID 125464397

IUPAC[(1R)-1-phenylsulfanylprop-2-enyl] acetate
SMILESC=C[C@H](OC(C)=O)Sc1ccccc1
InChIInChI=1S/C11H12O2S/c1-3-11(13-9(2)12)14-10-7-5-4-6-8-10/h3-8,11H,1H2,2H3/t11-/m1/s1
InChIKeyQILJBZRKLFQMAV-LLVKDONJSA-N
MW208.28 g/mol
LogP2.85
Rot. Bonds4

About [(1R)-1-phenylsulfanylprop-2-enyl] acetate

[(1R)-1-phenylsulfanylprop-2-enyl] acetate (PubChem CID 125464397) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is [(1R)-1-phenylsulfanylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-phenylsulfanylprop-2-enyl] acetate
PubChem CID125464397
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name[(1R)-1-phenylsulfanylprop-2-enyl] acetate
SMILESC=C[C@H](OC(C)=O)Sc1ccccc1
InChIInChI=1S/C11H12O2S/c1-3-11(13-9(2)12)14-10-7-5-4-6-8-10/h3-8,11H,1H2,2H3/t11-/m1/s1
InChIKeyQILJBZRKLFQMAV-LLVKDONJSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate
CID 138970977
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate
CID 10814720
(2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate
CID 102258849
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
[acetyloxy(phenylsilyl)methyl] acetate
CID 123293163
4-phenylsulfanylhept-6-en-2-one
CID 13093427
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
2-phenylsulfanylpropyl acetate
CID 15563434
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylsulfanylprop-2-enyl] acetate?
The IUPAC name of [(1R)-1-phenylsulfanylprop-2-enyl] acetate (CID 125464397) is [(1R)-1-phenylsulfanylprop-2-enyl] acetate.
What is the SMILES notation for [(1R)-1-phenylsulfanylprop-2-enyl] acetate?
The canonical SMILES for [(1R)-1-phenylsulfanylprop-2-enyl] acetate is C=C[C@H](OC(C)=O)Sc1ccccc1.
What is the InChIKey of [(1R)-1-phenylsulfanylprop-2-enyl] acetate?
The InChIKey is QILJBZRKLFQMAV-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12O2S/c1-3-11(13-9(2)12)14-10-7-5-4-6-8-10/h3-8,11H,1H2,2H3/t11-/m1/s1.
What are the key properties of [(1R)-1-phenylsulfanylprop-2-enyl] acetate?
[(1R)-1-phenylsulfanylprop-2-enyl] acetate has a molecular weight of 208.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylsulfanylprop-2-enyl] acetate is sourced from PubChem (CID 125464397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).