[1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate

C11H20O5S — CID 58193423

IUPAC[1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate
SMILESCSCCCC(=O)OC(C)C(=O)OCCCO
InChIInChI=1S/C11H20O5S/c1-9(11(14)15-7-4-6-12)16-10(13)5-3-8-17-2/h9,12H,3-8H2,1-2H3
InChIKeyIRUCJXSWXYIRAP-UHFFFAOYSA-N
MW264.34 g/mol
LogP0.99
Rot. Bonds9

About [1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate

[1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate (PubChem CID 58193423) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is [1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate
PubChem CID58193423
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name[1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate
SMILESCSCCCC(=O)OC(C)C(=O)OCCCO
InChIInChI=1S/C11H20O5S/c1-9(11(14)15-7-4-6-12)16-10(13)5-3-8-17-2/h9,12H,3-8H2,1-2H3
InChIKeyIRUCJXSWXYIRAP-UHFFFAOYSA-N
XLogP0.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate?
The IUPAC name of [1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate (CID 58193423) is [1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate.
What is the SMILES notation for [1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate?
The canonical SMILES for [1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate is CSCCCC(=O)OC(C)C(=O)OCCCO.
What is the InChIKey of [1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate?
The InChIKey is IRUCJXSWXYIRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-9(11(14)15-7-4-6-12)16-10(13)5-3-8-17-2/h9,12H,3-8H2,1-2H3.
What are the key properties of [1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate?
[1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate has a molecular weight of 264.34 g/mol, XLogP of 0.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate is sourced from PubChem (CID 58193423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).