3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate

C14H22O6S — CID 18350408

IUPAC3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCSCCCOC(=O)CC(C)=O
InChIInChI=1S/C14H22O6S/c1-11(15)9-13(17)19-5-3-7-21-8-4-6-20-14(18)10-12(2)16/h3-10H2,1-2H3
InChIKeyWGGRWCATQLVBCF-UHFFFAOYSA-N
MW318.39 g/mol
LogP1.54
Rot. Bonds12

About 3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate

3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate (PubChem CID 18350408) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate.

Molecular Properties

Compound Name3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate
PubChem CID18350408
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCSCCCOC(=O)CC(C)=O
InChIInChI=1S/C14H22O6S/c1-11(15)9-13(17)19-5-3-7-21-8-4-6-20-14(18)10-12(2)16/h3-10H2,1-2H3
InChIKeyWGGRWCATQLVBCF-UHFFFAOYSA-N
XLogP1.54
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate?
The IUPAC name of 3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate (CID 18350408) is 3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate.
What is the SMILES notation for 3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate?
The canonical SMILES for 3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate is CC(=O)CC(=O)OCCCSCCCOC(=O)CC(C)=O.
What is the InChIKey of 3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate?
The InChIKey is WGGRWCATQLVBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S/c1-11(15)9-13(17)19-5-3-7-21-8-4-6-20-14(18)10-12(2)16/h3-10H2,1-2H3.
What are the key properties of 3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate?
3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate has a molecular weight of 318.39 g/mol, XLogP of 1.54, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate is sourced from PubChem (CID 18350408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).