3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane

C16H34O3S — CID 158851341

IUPAC3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane
SMILESCCC(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H34O3S/c1-8-14(16(5,6)7)12-20(17,18)11-9-10-19-13-15(2,3)4/h14H,8-13H2,1-7H3
InChIKeyQCHUGFAYZOPBKE-UHFFFAOYSA-N
MW306.51 g/mol
LogP3.93
Rot. Bonds8

About 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane

3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane (PubChem CID 158851341) has the molecular formula C16H34O3S and a molecular weight of 306.51 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane
PubChem CID158851341
Molecular FormulaC16H34O3S
Molecular Weight306.51 g/mol
Exact Mass306.22
IUPAC Name3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane
SMILESCCC(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H34O3S/c1-8-14(16(5,6)7)12-20(17,18)11-9-10-19-13-15(2,3)4/h14H,8-13H2,1-7H3
InChIKeyQCHUGFAYZOPBKE-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-Dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane
CID 58042674
4-(2,3,3-Trimethylbutan-2-ylsulfonylmethyl)oxane
CID 59253222
(3S)-3-[2-(2,3,3-trimethylbutan-2-ylsulfonyl)ethyl]oxolane
CID 59253296
3-Ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane
CID 141263746
2,3,3-Trimethyl-4-(3,3,4-trimethylpentan-2-ylsulfonyl)pentane
CID 141263754
4-Tert-butyloxane;4-tert-butylthiane 1,1-dioxide
CID 157062529
1-Methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane
CID 157169486
1-[3-(2,2-Dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane
CID 157472512
1-Tert-butylsulfonyl-5-(2,2-dimethylpropoxy)-2,2-dimethylpentane
CID 157472516
2,4-Dimethylpentane;2,3-dimethyl-2-propan-2-yloxybutane;2,3-dimethyl-2-propan-2-ylsulfanylbutane;2-propan-2-yloxypropane;2-propan-2-ylsulfanylpropane;2-propan-2-ylsulfinylpropane;2-propan-2-ylsulfonylpropane;2,3,3,4-tetramethylpentane
CID 160113839
1-Tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane
CID 157266587
1-Tert-butyl-3-(3-methoxypropylsulfonylmethyl)cyclobutane
CID 157619369

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane?
The IUPAC name of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane (CID 158851341) is 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane.
What is the SMILES notation for 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane?
The canonical SMILES for 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane is CCC(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane?
The InChIKey is QCHUGFAYZOPBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3S/c1-8-14(16(5,6)7)12-20(17,18)11-9-10-19-13-15(2,3)4/h14H,8-13H2,1-7H3.
What are the key properties of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane?
3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane has a molecular weight of 306.51 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane is sourced from PubChem (CID 158851341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).