methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate

C12H19NO5S — CID 500074

IUPACmethyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=S)N1C(=O)C(C)C(O)C(C)C
InChIInChI=1S/C12H19NO5S/c1-6(2)9(14)7(3)10(15)13-8(11(16)17-4)5-18-12(13)19/h6-9,14H,5H2,1-4H3
InChIKeyOMDGQNRQLWWZAX-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.32
Rot. Bonds4

About methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate

methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate (PubChem CID 500074) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
PubChem CID500074
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Namemethyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=S)N1C(=O)C(C)C(O)C(C)C
InChIInChI=1S/C12H19NO5S/c1-6(2)9(14)7(3)10(15)13-8(11(16)17-4)5-18-12(13)19/h6-9,14H,5H2,1-4H3
InChIKeyOMDGQNRQLWWZAX-UHFFFAOYSA-N
XLogP0.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate (CID 500074) is methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate is COC(=O)C1COC(=S)N1C(=O)C(C)C(O)C(C)C.
What is the InChIKey of methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The InChIKey is OMDGQNRQLWWZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-6(2)9(14)7(3)10(15)13-8(11(16)17-4)5-18-12(13)19/h6-9,14H,5H2,1-4H3.
What are the key properties of methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-2,4-dimethylpentanoyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 500074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).