2-phenylsulfanylethyl prop-2-enoate

C11H12O2S — CID 22676929

IUPAC2-phenylsulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-11(12)13-8-9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyRHOOUTWPJJQGSK-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.51
Rot. Bonds5

About 2-phenylsulfanylethyl prop-2-enoate

2-phenylsulfanylethyl prop-2-enoate (PubChem CID 22676929) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-phenylsulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-phenylsulfanylethyl prop-2-enoate
PubChem CID22676929
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name2-phenylsulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-11(12)13-8-9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyRHOOUTWPJJQGSK-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl prop-2-enoate?
The IUPAC name of 2-phenylsulfanylethyl prop-2-enoate (CID 22676929) is 2-phenylsulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-phenylsulfanylethyl prop-2-enoate?
The canonical SMILES for 2-phenylsulfanylethyl prop-2-enoate is C=CC(=O)OCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethyl prop-2-enoate?
The InChIKey is RHOOUTWPJJQGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-2-11(12)13-8-9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2.
What are the key properties of 2-phenylsulfanylethyl prop-2-enoate?
2-phenylsulfanylethyl prop-2-enoate 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 2-phenylsulfanylethyl prop-2-enoate is sourced from PubChem (CID 22676929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).