1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane

C12H26O3S — CID 159123159

IUPAC1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane
SMILESCC(C)(C)CCOCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H26O3S/c1-11(2,3)7-8-15-9-10-16(13,14)12(4,5)6/h7-10H2,1-6H3
InChIKeyVSCAIISPPSYTPR-UHFFFAOYSA-N
MW250.40 g/mol
LogP2.65
Rot. Bonds5

About 1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane

1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane (PubChem CID 159123159) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane
PubChem CID159123159
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Name1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane
SMILESCC(C)(C)CCOCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H26O3S/c1-11(2,3)7-8-15-9-10-16(13,14)12(4,5)6/h7-10H2,1-6H3
InChIKeyVSCAIISPPSYTPR-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 52.65
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

1-[2-(2-Butoxyethylsulfonyl)ethoxy]butane
CID 15864747
4-(2,3,3-Trimethylbutan-2-ylsulfonyl)oxane
CID 58201682
4-(4-Tert-butylsulfonylbutoxy)butane-1-sulfinate
CID 58436638
3-(Ethoxymethyl)-3-(2-methylpropylsulfonyl)pentane
CID 58814902
1-(2,2-Dimethylpropoxy)-2,2-dimethylpropane;thiolane 1,1-dioxide
CID 67480787
4-Methyl-4-(2-methylbutan-2-ylsulfonylmethyl)oxane
CID 68205798
(3R)-3-(2-methylbutan-2-ylsulfonylmethyl)oxolane
CID 70897085
(3S)-3-(2-methylbutan-2-ylsulfonylmethyl)oxolane
CID 70905467
(3S)-3-(tert-butylsulfonylmethyl)oxolane
CID 71231781
3-(Tert-butylsulfonylmethyl)oxolane
CID 78042819
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethylsulfonyl]-3,3-dimethylbutane
CID 88274277
1-(2-Methoxyethylsulfonyl)-3,3-dimethylbutane
CID 88274312

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane?
The IUPAC name of 1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane (CID 159123159) is 1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane.
What is the SMILES notation for 1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane?
The canonical SMILES for 1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane is CC(C)(C)CCOCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane?
The InChIKey is VSCAIISPPSYTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-11(2,3)7-8-15-9-10-16(13,14)12(4,5)6/h7-10H2,1-6H3.
What are the key properties of 1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane?
1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane has a molecular weight of 250.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethoxy)-3,3-dimethylbutane is sourced from PubChem (CID 159123159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).