(2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate

C18H18O3S — CID 102258849

IUPAC(2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate
SMILESCC(=O)OC(Sc1ccccc1)C(=O)CCc1ccccc1
InChIInChI=1S/C18H18O3S/c1-14(19)21-18(22-16-10-6-3-7-11-16)17(20)13-12-15-8-4-2-5-9-15/h2-11,18H,12-13H2,1H3
InChIKeyCULHQEWNWKGPBP-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.87
Rot. Bonds7

About (2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate

(2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate (PubChem CID 102258849) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate.

Molecular Properties

Compound Name(2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate
PubChem CID102258849
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name(2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate
SMILESCC(=O)OC(Sc1ccccc1)C(=O)CCc1ccccc1
InChIInChI=1S/C18H18O3S/c1-14(19)21-18(22-16-10-6-3-7-11-16)17(20)13-12-15-8-4-2-5-9-15/h2-11,18H,12-13H2,1H3
InChIKeyCULHQEWNWKGPBP-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-4-phenylsulfanylpentan-3-one
CID 134935307
1-(3-phenylpropanoylamino)ethyl acetate
CID 174586690
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
methyl 2-acetamido-3-oxo-5-phenylpentanoate
CID 19019941
4-ethyl-1-phenylhexan-3-one
CID 71072308
4-bromo-1-phenylpentan-3-one
CID 121216753
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
N-[(2R)-1-hydroxy-3-oxo-5-phenylpentan-2-yl]acetamide
CID 146894661
4-hydroxy-1-phenylhexan-3-one
CID 103453087
2-methoxy-1,5-diphenylpentan-3-one
CID 50994790
[(1R)-1-phenylsulfanylprop-2-enyl] acetate
CID 125464397
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate?
The IUPAC name of (2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate (CID 102258849) is (2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate.
What is the SMILES notation for (2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate?
The canonical SMILES for (2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate is CC(=O)OC(Sc1ccccc1)C(=O)CCc1ccccc1.
What is the InChIKey of (2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate?
The InChIKey is CULHQEWNWKGPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-14(19)21-18(22-16-10-6-3-7-11-16)17(20)13-12-15-8-4-2-5-9-15/h2-11,18H,12-13H2,1H3.
What are the key properties of (2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate?
(2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate has a molecular weight of 314.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate is sourced from PubChem (CID 102258849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).