[(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate

C17H24O3S — CID 10448015

IUPAC[(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate
SMILESCCCCCC[C@@H](OC(=O)CSc1ccccc1)C(C)=O
InChIInChI=1S/C17H24O3S/c1-3-4-5-9-12-16(14(2)18)20-17(19)13-21-15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyLGYVUOFKIQUZNE-MRXNPFEDSA-N
MW308.44 g/mol
LogP4.25
Rot. Bonds10

About [(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate

[(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate (PubChem CID 10448015) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is [(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate
PubChem CID10448015
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name[(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate
SMILESCCCCCC[C@@H](OC(=O)CSc1ccccc1)C(C)=O
InChIInChI=1S/C17H24O3S/c1-3-4-5-9-12-16(14(2)18)20-17(19)13-21-15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyLGYVUOFKIQUZNE-MRXNPFEDSA-N
XLogP4.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate?
The IUPAC name of [(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate (CID 10448015) is [(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate.
What is the SMILES notation for [(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate?
The canonical SMILES for [(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate is CCCCCC[C@@H](OC(=O)CSc1ccccc1)C(C)=O.
What is the InChIKey of [(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate?
The InChIKey is LGYVUOFKIQUZNE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24O3S/c1-3-4-5-9-12-16(14(2)18)20-17(19)13-21-15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate?
[(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate has a molecular weight of 308.44 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxononan-3-yl] 2-phenylsulfanylacetate is sourced from PubChem (CID 10448015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).