3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate

C15H30O3S — CID 154930670

IUPAC3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate
SMILESCCC(C)(CC)OC(=O)C(C)OSC(C)(CC)CC
InChIInChI=1S/C15H30O3S/c1-8-14(6,9-2)17-13(16)12(5)18-19-15(7,10-3)11-4/h12H,8-11H2,1-7H3
InChIKeyUQZYRRNRGQVDFP-UHFFFAOYSA-N
MW290.47 g/mol
LogP4.74
Rot. Bonds9

About 3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate

3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate (PubChem CID 154930670) has the molecular formula C15H30O3S and a molecular weight of 290.47 g/mol. Its IUPAC name is 3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate.

Molecular Properties

Compound Name3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate
PubChem CID154930670
Molecular FormulaC15H30O3S
Molecular Weight290.47 g/mol
Exact Mass290.19
IUPAC Name3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate
SMILESCCC(C)(CC)OC(=O)C(C)OSC(C)(CC)CC
InChIInChI=1S/C15H30O3S/c1-8-14(6,9-2)17-13(16)12(5)18-19-15(7,10-3)11-4/h12H,8-11H2,1-7H3
InChIKeyUQZYRRNRGQVDFP-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate 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

3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
[2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid
CID 54307937
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
3,5,5-trimethylheptan-3-yl 2-methylpropanoate
CID 126669173
(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate
CID 118214446
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
3-methylpentan-3-yl 2-methylidenebutanoate
CID 156770759
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
2-methylbutan-2-yl 2-chloropropanoate
CID 523714
[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate
CID 130220570
[2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate
CID 130221024

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate?
The IUPAC name of 3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate (CID 154930670) is 3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate.
What is the SMILES notation for 3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate?
The canonical SMILES for 3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate is CCC(C)(CC)OC(=O)C(C)OSC(C)(CC)CC.
What is the InChIKey of 3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate?
The InChIKey is UQZYRRNRGQVDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3S/c1-8-14(6,9-2)17-13(16)12(5)18-19-15(7,10-3)11-4/h12H,8-11H2,1-7H3.
What are the key properties of 3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate?
3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate has a molecular weight of 290.47 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate is sourced from PubChem (CID 154930670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).