[2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate

C16H22O3S — CID 154717057

IUPAC[2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(CC=O)CCSc1ccccc1
InChIInChI=1S/C16H22O3S/c1-13(18)19-16(2,3)14(9-11-17)10-12-20-15-7-5-4-6-8-15/h4-8,11,14H,9-10,12H2,1-3H3
InChIKeyNFLIWNOBJSELHR-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.72
Rot. Bonds8

About [2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate

[2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate (PubChem CID 154717057) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is [2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate
PubChem CID154717057
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name[2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(CC=O)CCSc1ccccc1
InChIInChI=1S/C16H22O3S/c1-13(18)19-16(2,3)14(9-11-17)10-12-20-15-7-5-4-6-8-15/h4-8,11,14H,9-10,12H2,1-3H3
InChIKeyNFLIWNOBJSELHR-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-methyl-3-(2-oxoethyl)-5-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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate?
The IUPAC name of [2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate (CID 154717057) is [2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate.
What is the SMILES notation for [2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate?
The canonical SMILES for [2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate is CC(=O)OC(C)(C)C(CC=O)CCSc1ccccc1.
What is the InChIKey of [2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate?
The InChIKey is NFLIWNOBJSELHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-13(18)19-16(2,3)14(9-11-17)10-12-20-15-7-5-4-6-8-15/h4-8,11,14H,9-10,12H2,1-3H3.
What are the key properties of [2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate?
[2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate has a molecular weight of 294.42 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate is sourced from PubChem (CID 154717057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).