[(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium

C7H13O3S+ — CID 177456693

IUPAC[(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium
SMILESCOC(=O)/C=C(\O)C[S+](C)C
InChIInChI=1S/C7H12O3S/c1-10-7(9)4-6(8)5-11(2)3/h4H,5H2,1-3H3/p+1
InChIKeyAFTURVIHORKFDU-UHFFFAOYSA-O
MW177.25 g/mol
LogP0.48
Rot. Bonds3

About [(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium

[(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium (PubChem CID 177456693) has the molecular formula C7H13O3S+ and a molecular weight of 177.25 g/mol. Its IUPAC name is [(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium.

Molecular Properties

Compound Name[(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium
PubChem CID177456693
Molecular FormulaC7H13O3S+
Molecular Weight177.25 g/mol
Exact Mass177.06
IUPAC Name[(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium
SMILESCOC(=O)/C=C(\O)C[S+](C)C
InChIInChI=1S/C7H12O3S/c1-10-7(9)4-6(8)5-11(2)3/h4H,5H2,1-3H3/p+1
InChIKeyAFTURVIHORKFDU-UHFFFAOYSA-O
XLogP0.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxyoct-2-enoate
CID 139933241
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl 3,16-dihydroxyhexadec-2-enoate
CID 146242421
methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate
CID 134893910
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
methyl (Z)-3-methylpent-2-enoate
CID 12524083
tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium
CID 176729444
methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium
CID 176729452
methyl (Z)-3-trimethylsilylbut-2-enoate
CID 175176259
methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate
CID 54675983
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
CID 5372586

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium?
The IUPAC name of [(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium (CID 177456693) is [(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium.
What is the SMILES notation for [(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium?
The canonical SMILES for [(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium is COC(=O)/C=C(\O)C[S+](C)C.
What is the InChIKey of [(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium?
The InChIKey is AFTURVIHORKFDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12O3S/c1-10-7(9)4-6(8)5-11(2)3/h4H,5H2,1-3H3/p+1.
What are the key properties of [(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium?
[(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium has a molecular weight of 177.25 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium is sourced from PubChem (CID 177456693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).