methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate

C7H10O4S — CID 166060598

IUPACmethyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate
SMILESCOC(=O)CC(C=O)C(=S)OC
InChIInChI=1S/C7H10O4S/c1-10-6(9)3-5(4-8)7(12)11-2/h4-5H,3H2,1-2H3
InChIKeyHJRGYOOGMVCOPL-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.34
Rot. Bonds4

About methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate

methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate (PubChem CID 166060598) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate.

Molecular Properties

Compound Namemethyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate
PubChem CID166060598
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Namemethyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate
SMILESCOC(=O)CC(C=O)C(=S)OC
InChIInChI=1S/C7H10O4S/c1-10-6(9)3-5(4-8)7(12)11-2/h4-5H,3H2,1-2H3
InChIKeyHJRGYOOGMVCOPL-UHFFFAOYSA-N
XLogP0.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate?
The IUPAC name of methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate (CID 166060598) is methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate.
What is the SMILES notation for methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate?
The canonical SMILES for methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate is COC(=O)CC(C=O)C(=S)OC.
What is the InChIKey of methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate?
The InChIKey is HJRGYOOGMVCOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-10-6(9)3-5(4-8)7(12)11-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate?
methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate has a molecular weight of 190.22 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate is sourced from PubChem (CID 166060598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).