S-methyl (E)-3-phenacyloxyprop-2-enethioate

C12H12O3S — CID 6442199

IUPACS-methyl (E)-3-phenacyloxyprop-2-enethioate
SMILESCSC(=O)/C=C/OCC(=O)c1ccccc1
InChIInChI=1S/C12H12O3S/c1-16-12(14)7-8-15-9-11(13)10-5-3-2-4-6-10/h2-8H,9H2,1H3/b8-7+
InChIKeyWRFFQUBVIPIZSS-BQYQJAHWSA-N
MW236.29 g/mol
LogP2.29
Rot. Bonds5

About S-methyl (E)-3-phenacyloxyprop-2-enethioate

S-methyl (E)-3-phenacyloxyprop-2-enethioate (PubChem CID 6442199) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is S-methyl (E)-3-phenacyloxyprop-2-enethioate.

Molecular Properties

Compound NameS-methyl (E)-3-phenacyloxyprop-2-enethioate
PubChem CID6442199
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC NameS-methyl (E)-3-phenacyloxyprop-2-enethioate
SMILESCSC(=O)/C=C/OCC(=O)c1ccccc1
InChIInChI=1S/C12H12O3S/c1-16-12(14)7-8-15-9-11(13)10-5-3-2-4-6-10/h2-8H,9H2,1H3/b8-7+
InChIKeyWRFFQUBVIPIZSS-BQYQJAHWSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-1,4-Naphthoquinone
CID 16871
2,3-Dimethoxy-1,4-naphthoquinone
CID 3136
Ethyl benzoylformate
CID 15349
Methyl phenylglyoxalate
CID 84835
Ethanone, 2-(acetyloxy)-1-phenyl-
CID 222851
Pibecarb
CID 71114
2-Methoxy-1-phenylethanone
CID 77698
1,4-Naphthoquinone, 2-methoxy-3-methyl-
CID 79441
Ethyl 2-(4-methylphenyl)-2-oxoacetate
CID 2736443
2-Methoxy-6-benzyl-1,4-benzoquinone
CID 11775935
Ethyl 2-(4-fluorophenyl)-2-oxoacetate
CID 10856390
2-((3-Methylbut-2-en-1-yl)oxy)-1-phenylethan-1-one
CID 13618012

Frequently Asked Questions

What is the IUPAC name of S-methyl (E)-3-phenacyloxyprop-2-enethioate?
The IUPAC name of S-methyl (E)-3-phenacyloxyprop-2-enethioate (CID 6442199) is S-methyl (E)-3-phenacyloxyprop-2-enethioate.
What is the SMILES notation for S-methyl (E)-3-phenacyloxyprop-2-enethioate?
The canonical SMILES for S-methyl (E)-3-phenacyloxyprop-2-enethioate is CSC(=O)/C=C/OCC(=O)c1ccccc1.
What is the InChIKey of S-methyl (E)-3-phenacyloxyprop-2-enethioate?
The InChIKey is WRFFQUBVIPIZSS-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12O3S/c1-16-12(14)7-8-15-9-11(13)10-5-3-2-4-6-10/h2-8H,9H2,1H3/b8-7+.
What are the key properties of S-methyl (E)-3-phenacyloxyprop-2-enethioate?
S-methyl (E)-3-phenacyloxyprop-2-enethioate has a molecular weight of 236.29 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (E)-3-phenacyloxyprop-2-enethioate is sourced from PubChem (CID 6442199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).