propan-2-yl 5-propan-2-ylsulfinylpentanoate

C11H22O3S — CID 58234203

IUPACpropan-2-yl 5-propan-2-ylsulfinylpentanoate
SMILESCC(C)OC(=O)CCCCS(=O)C(C)C
InChIInChI=1S/C11H22O3S/c1-9(2)14-11(12)7-5-6-8-15(13)10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyIDZAPPCKVAKMRO-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.27
Rot. Bonds7

About propan-2-yl 5-propan-2-ylsulfinylpentanoate

propan-2-yl 5-propan-2-ylsulfinylpentanoate (PubChem CID 58234203) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is propan-2-yl 5-propan-2-ylsulfinylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-propan-2-ylsulfinylpentanoate
PubChem CID58234203
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Namepropan-2-yl 5-propan-2-ylsulfinylpentanoate
SMILESCC(C)OC(=O)CCCCS(=O)C(C)C
InChIInChI=1S/C11H22O3S/c1-9(2)14-11(12)7-5-6-8-15(13)10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyIDZAPPCKVAKMRO-UHFFFAOYSA-N
XLogP2.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propan-2-yl 5-propan-2-ylsulfinylpentanoate?
The IUPAC name of propan-2-yl 5-propan-2-ylsulfinylpentanoate (CID 58234203) is propan-2-yl 5-propan-2-ylsulfinylpentanoate.
What is the SMILES notation for propan-2-yl 5-propan-2-ylsulfinylpentanoate?
The canonical SMILES for propan-2-yl 5-propan-2-ylsulfinylpentanoate is CC(C)OC(=O)CCCCS(=O)C(C)C.
What is the InChIKey of propan-2-yl 5-propan-2-ylsulfinylpentanoate?
The InChIKey is IDZAPPCKVAKMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-9(2)14-11(12)7-5-6-8-15(13)10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 5-propan-2-ylsulfinylpentanoate?
propan-2-yl 5-propan-2-ylsulfinylpentanoate has a molecular weight of 234.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-propan-2-ylsulfinylpentanoate is sourced from PubChem (CID 58234203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).