propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate

C13H24O3S2 — CID 20530096

IUPACpropyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate
SMILESCCCOC(=O)C(SC(C)C)(SC(C)C)C(C)=O
InChIInChI=1S/C13H24O3S2/c1-7-8-16-12(15)13(11(6)14,17-9(2)3)18-10(4)5/h9-10H,7-8H2,1-6H3
InChIKeyYLSRBNDKBYPGCT-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.51
Rot. Bonds8

About propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate

propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate (PubChem CID 20530096) has the molecular formula C13H24O3S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Namepropyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate
PubChem CID20530096
Molecular FormulaC13H24O3S2
Molecular Weight292.47 g/mol
Exact Mass292.12
IUPAC Namepropyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate
SMILESCCCOC(=O)C(SC(C)C)(SC(C)C)C(C)=O
InChIInChI=1S/C13H24O3S2/c1-7-8-16-12(15)13(11(6)14,17-9(2)3)18-10(4)5/h9-10H,7-8H2,1-6H3
InChIKeyYLSRBNDKBYPGCT-UHFFFAOYSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate?
The IUPAC name of propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate (CID 20530096) is propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate.
What is the SMILES notation for propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate?
The canonical SMILES for propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate is CCCOC(=O)C(SC(C)C)(SC(C)C)C(C)=O.
What is the InChIKey of propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate?
The InChIKey is YLSRBNDKBYPGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S2/c1-7-8-16-12(15)13(11(6)14,17-9(2)3)18-10(4)5/h9-10H,7-8H2,1-6H3.
What are the key properties of propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate?
propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate has a molecular weight of 292.47 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate is sourced from PubChem (CID 20530096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).