methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate

C12H12O4S — CID 24977730

IUPACmethyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C(/OC(C)=O)Sc1ccccc1
InChIInChI=1S/C12H12O4S/c1-9(13)16-12(8-11(14)15-2)17-10-6-4-3-5-7-10/h3-8H,1-2H3/b12-8-
InChIKeyHKDNYOQRIFQRQZ-WQLSENKSSA-N
MW252.29 g/mol
LogP2.36
Rot. Bonds4

About methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate

methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate (PubChem CID 24977730) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate
PubChem CID24977730
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Namemethyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C(/OC(C)=O)Sc1ccccc1
InChIInChI=1S/C12H12O4S/c1-9(13)16-12(8-11(14)15-2)17-10-6-4-3-5-7-10/h3-8H,1-2H3/b12-8-
InChIKeyHKDNYOQRIFQRQZ-WQLSENKSSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate?
The IUPAC name of methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate (CID 24977730) is methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate is COC(=O)/C=C(/OC(C)=O)Sc1ccccc1.
What is the InChIKey of methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate?
The InChIKey is HKDNYOQRIFQRQZ-WQLSENKSSA-N. The full InChI is InChI=1S/C12H12O4S/c1-9(13)16-12(8-11(14)15-2)17-10-6-4-3-5-7-10/h3-8H,1-2H3/b12-8-.
What are the key properties of methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate?
methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate has a molecular weight of 252.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 24977730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).