prop-2-enyl 2-phenylsulfanylacetate

C11H12O2S — CID 12778583

IUPACprop-2-enyl 2-phenylsulfanylacetate
SMILESC=CCOC(=O)CSc1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyXMOMTTYGRZAMGA-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.51
Rot. Bonds5

About prop-2-enyl 2-phenylsulfanylacetate

prop-2-enyl 2-phenylsulfanylacetate (PubChem CID 12778583) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is prop-2-enyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-phenylsulfanylacetate
PubChem CID12778583
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Nameprop-2-enyl 2-phenylsulfanylacetate
SMILESC=CCOC(=O)CSc1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyXMOMTTYGRZAMGA-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-phenylsulfanylacetate?
The IUPAC name of prop-2-enyl 2-phenylsulfanylacetate (CID 12778583) is prop-2-enyl 2-phenylsulfanylacetate.
What is the SMILES notation for prop-2-enyl 2-phenylsulfanylacetate?
The canonical SMILES for prop-2-enyl 2-phenylsulfanylacetate is C=CCOC(=O)CSc1ccccc1.
What is the InChIKey of prop-2-enyl 2-phenylsulfanylacetate?
The InChIKey is XMOMTTYGRZAMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2.
What are the key properties of prop-2-enyl 2-phenylsulfanylacetate?
prop-2-enyl 2-phenylsulfanylacetate has a molecular weight of 208.28 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-phenylsulfanylacetate is sourced from PubChem (CID 12778583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).