ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate

C12H14O2S — CID 131879018

IUPACethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate
SMILESCCOC(=O)/C(C)=C(\S)c1ccccc1
InChIInChI=1S/C12H14O2S/c1-3-14-12(13)9(2)11(15)10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3/b11-9-
InChIKeyHCILBCCHQYCHPP-LUAWRHEFSA-N
MW222.31 g/mol
LogP2.91
Rot. Bonds3

About ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate

ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate (PubChem CID 131879018) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate
PubChem CID131879018
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Nameethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate
SMILESCCOC(=O)/C(C)=C(\S)c1ccccc1
InChIInChI=1S/C12H14O2S/c1-3-14-12(13)9(2)11(15)10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3/b11-9-
InChIKeyHCILBCCHQYCHPP-LUAWRHEFSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate
CID 72543001
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate
CID 101492463
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate
CID 103465005
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
CID 72736843

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate (CID 131879018) is ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate is CCOC(=O)/C(C)=C(\S)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate?
The InChIKey is HCILBCCHQYCHPP-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H14O2S/c1-3-14-12(13)9(2)11(15)10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3/b11-9-.
What are the key properties of ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate?
ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate has a molecular weight of 222.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate is sourced from PubChem (CID 131879018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).