(4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate

C15H20O3S — CID 537234

IUPAC(4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate
SMILESCC(=O)OC(CC(C)(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C15H20O3S/c1-11(16)18-13(10-15(2,3)4)14(17)19-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3
InChIKeyUBFVVSIXVRIDRL-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.67
Rot. Bonds4

About (4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate

(4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate (PubChem CID 537234) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate.

Molecular Properties

Compound Name(4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate
PubChem CID537234
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate
SMILESCC(=O)OC(CC(C)(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C15H20O3S/c1-11(16)18-13(10-15(2,3)4)14(17)19-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3
InChIKeyUBFVVSIXVRIDRL-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) 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

Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
Acetic acid 1-(p-tolylsulfanylcarbonyl)-butyl ester
CID 24972414
(3-Methyl-2-oxo-1-phenylsulfanylbutyl) acetate
CID 176425812
(3,3-Dimethyl-2-oxo-1-phenylsulfanylbutyl) acetate
CID 176425814
[(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate
CID 139892138
Ethyl 2-phenylsulfanylpent-4-enoate
CID 10082846
Ethyl 3-(phenylsulfanyl)butanoate
CID 13868490
Propan-2-yl 2-methyl-3-phenylsulfanylpropanoate
CID 22706717
2-Phenylsulfanylethyl 2-methylbutanoate
CID 59245512
2-Phenylsulfanylethyl 2,2-dimethylpropanoate
CID 70376764
1-(Phenylsulfanyl)ethyl butanoate
CID 71348497

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate?
The IUPAC name of (4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate (CID 537234) is (4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate.
What is the SMILES notation for (4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate?
The canonical SMILES for (4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate is CC(=O)OC(CC(C)(C)C)C(=O)Sc1ccccc1.
What is the InChIKey of (4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate?
The InChIKey is UBFVVSIXVRIDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-11(16)18-13(10-15(2,3)4)14(17)19-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3.
What are the key properties of (4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate?
(4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate has a molecular weight of 280.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-1-oxo-1-phenylsulfanylpentan-2-yl) acetate is sourced from PubChem (CID 537234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).