1-phenylsulfanylprop-2-enyl acetate

C11H12O2S — CID 13442280

IUPAC1-phenylsulfanylprop-2-enyl acetate
SMILESC=CC(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
InChIKeyQILJBZRKLFQMAV-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.85
Rot. Bonds4

About 1-phenylsulfanylprop-2-enyl acetate

1-phenylsulfanylprop-2-enyl acetate (PubChem CID 13442280) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-phenylsulfanylprop-2-enyl acetate.

Molecular Properties

Compound Name1-phenylsulfanylprop-2-enyl acetate
PubChem CID13442280
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name1-phenylsulfanylprop-2-enyl acetate
SMILESC=CC(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
InChIKeyQILJBZRKLFQMAV-UHFFFAOYSA-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

(Phenylthio)acetic acid
CID 59541
Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
Methyl phenylsulfonyl acetate
CID 555619
17277-58-6
CID 123375
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-(Phenylsulfanyl)propanoic acid
CID 271499
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylprop-2-enyl acetate?
The IUPAC name of 1-phenylsulfanylprop-2-enyl acetate (CID 13442280) is 1-phenylsulfanylprop-2-enyl acetate.
What is the SMILES notation for 1-phenylsulfanylprop-2-enyl acetate?
The canonical SMILES for 1-phenylsulfanylprop-2-enyl acetate is C=CC(OC(C)=O)Sc1ccccc1.
What is the InChIKey of 1-phenylsulfanylprop-2-enyl acetate?
The InChIKey is QILJBZRKLFQMAV-UHFFFAOYSA-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.
What are the key properties of 1-phenylsulfanylprop-2-enyl acetate?
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 1-phenylsulfanylprop-2-enyl acetate is sourced from PubChem (CID 13442280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).