methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate

C6H10O3S — CID 130029093

IUPACmethyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate
SMILESCOC(=O)C(=O)C=S(C)C
InChIInChI=1S/C6H10O3S/c1-9-6(8)5(7)4-10(2)3/h4H,1-3H3
InChIKeyDUEZCGDQDRPWCW-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.06
Rot. Bonds2

About methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate

methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate (PubChem CID 130029093) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate
PubChem CID130029093
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namemethyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate
SMILESCOC(=O)C(=O)C=S(C)C
InChIInChI=1S/C6H10O3S/c1-9-6(8)5(7)4-10(2)3/h4H,1-3H3
InChIKeyDUEZCGDQDRPWCW-UHFFFAOYSA-N
XLogP0.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl (Z)-2,5-dioxohex-3-enedioate
CID 139974198
dimethyl oxalate
CID 11120
dimethyl oxalate;hydrochloride
CID 172754902
methoxymethane;methyl 2-oxobut-3-enoate;propane
CID 178123671
methyl 2-methylsulfinylprop-2-enoate
CID 102507215
methyl 4-ethoxy-2-oxobut-3-enoate
CID 54443622
methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate
CID 10867050
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
ethyl 2-(dimethyl-λ4-sulfanylidene)acetate
CID 11789361
methyl (Z)-2-iodobut-2-enoate
CID 11506856
methyl (E)-2-aminobut-2-enoate
CID 19894054

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate?
The IUPAC name of methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate (CID 130029093) is methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate?
The canonical SMILES for methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate is COC(=O)C(=O)C=S(C)C.
What is the InChIKey of methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate?
The InChIKey is DUEZCGDQDRPWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-9-6(8)5(7)4-10(2)3/h4H,1-3H3.
What are the key properties of methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate?
methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate has a molecular weight of 162.21 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate is sourced from PubChem (CID 130029093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).