ethyl (Z)-3-phenylsulfanylprop-2-enoate

C11H12O2S — CID 5373873

IUPACethyl (Z)-3-phenylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C\Sc1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8-
InChIKeyPNBDVKSFHMUOKR-HJWRWDBZSA-N
MW208.28 g/mol
LogP2.86
Rot. Bonds4

About ethyl (Z)-3-phenylsulfanylprop-2-enoate

ethyl (Z)-3-phenylsulfanylprop-2-enoate (PubChem CID 5373873) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is ethyl (Z)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-phenylsulfanylprop-2-enoate
PubChem CID5373873
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Nameethyl (Z)-3-phenylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C\Sc1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8-
InChIKeyPNBDVKSFHMUOKR-HJWRWDBZSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-phenylsulfanylprop-2-enoate (CID 5373873) is ethyl (Z)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-phenylsulfanylprop-2-enoate is CCOC(=O)/C=C\Sc1ccccc1.
What is the InChIKey of ethyl (Z)-3-phenylsulfanylprop-2-enoate?
The InChIKey is PNBDVKSFHMUOKR-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H12O2S/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8-.
What are the key properties of ethyl (Z)-3-phenylsulfanylprop-2-enoate?
ethyl (Z)-3-phenylsulfanylprop-2-enoate has a molecular weight of 208.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 5373873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).