1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane

C16H34O3S — CID 158552809

IUPAC1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane
SMILESCC(C)(C)CCCOCC(C)(C)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H34O3S/c1-14(2,3)10-9-11-19-12-16(7,8)13-20(17,18)15(4,5)6/h9-13H2,1-8H3
InChIKeyWRMOSSFAIYVJTA-UHFFFAOYSA-N
MW306.51 g/mol
LogP4.07
Rot. Bonds7

About 1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane

1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane (PubChem CID 158552809) has the molecular formula C16H34O3S and a molecular weight of 306.51 g/mol. Its IUPAC name is 1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane.

Molecular Properties

Compound Name1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane
PubChem CID158552809
Molecular FormulaC16H34O3S
Molecular Weight306.51 g/mol
Exact Mass306.22
IUPAC Name1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane
SMILESCC(C)(C)CCCOCC(C)(C)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H34O3S/c1-14(2,3)10-9-11-19-12-16(7,8)13-20(17,18)15(4,5)6/h9-13H2,1-8H3
InChIKeyWRMOSSFAIYVJTA-UHFFFAOYSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane 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

4-(2,3,3-Trimethylbutan-2-ylsulfonyl)oxane
CID 58201682
4-Methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane
CID 58561980
[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate
CID 59875077
[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite
CID 59875093
4-Methyl-4-(2-methylbutan-2-ylsulfonylmethyl)oxane
CID 68205798
4-(2,2,3,3-Tetramethylbutylsulfonyl)oxane
CID 89697674
2-(3,3-Dimethylbutan-2-yloxy)-5,5-dimethyl-1,4-bis(methylsulfonyl)hexane
CID 89900846
4-(Tert-butylsulfonylmethyl)-4-methyloxane
CID 91145835
1-(4,4-Dimethylpentoxy)-13-ethylsulfinyltridecane
CID 126578345
1-[3-(4,4-Dimethylpentoxy)propylsulfinyl]-11-methyldodecane
CID 126578364
1-(4,4-Dimethylpentoxy)-15-ethylsulfinylpentadecane
CID 126578387
1-[3-(4,4-Dimethylpentoxy)propylsulfinyl]-13-methyltetradecane
CID 126578428

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane?
The IUPAC name of 1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane (CID 158552809) is 1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane.
What is the SMILES notation for 1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane?
The canonical SMILES for 1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane is CC(C)(C)CCCOCC(C)(C)CS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane?
The InChIKey is WRMOSSFAIYVJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3S/c1-14(2,3)10-9-11-19-12-16(7,8)13-20(17,18)15(4,5)6/h9-13H2,1-8H3.
What are the key properties of 1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane?
1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane has a molecular weight of 306.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane is sourced from PubChem (CID 158552809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).