2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate

C16H24O3S — CID 78830378

IUPAC2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCCOC(C)C)cc1C
InChIInChI=1S/C16H24O3S/c1-12(2)18-8-9-19-16(17)7-10-20-15-6-5-13(3)14(4)11-15/h5-6,11-12H,7-10H2,1-4H3
InChIKeyIYKGLIHVVNVMFC-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.75
Rot. Bonds8

About 2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate

2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate (PubChem CID 78830378) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
PubChem CID78830378
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCCOC(C)C)cc1C
InChIInChI=1S/C16H24O3S/c1-12(2)18-8-9-19-16(17)7-10-20-15-6-5-13(3)14(4)11-15/h5-6,11-12H,7-10H2,1-4H3
InChIKeyIYKGLIHVVNVMFC-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate 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

hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
1,2-dimethyl-4-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]benzene
CID 142858731
N-[(2R)-butan-2-yl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 94006127
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879255
2-propan-2-yloxyethyl 3-(2,4-dimethylphenyl)propanoate
CID 78832911
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 9455751
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 55358878
1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 8637676
3-(3,4-dimethylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 8573456
3-(3,4-dimethylphenyl)sulfanyl-N-(3-hydroxy-2-methylpropyl)propanamide
CID 65034689
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879304
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate?
The IUPAC name of 2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate (CID 78830378) is 2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate?
The canonical SMILES for 2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCCOC(C)C)cc1C.
What is the InChIKey of 2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate?
The InChIKey is IYKGLIHVVNVMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-12(2)18-8-9-19-16(17)7-10-20-15-6-5-13(3)14(4)11-15/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of 2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate?
2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate has a molecular weight of 296.43 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate is sourced from PubChem (CID 78830378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).