1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane

C24H54O3S — CID 157169486

IUPAC1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane
SMILESCC(CS(C)(=O)=O)C(C)(C)C.CCC(C)C(C)(C)C.COCC(C)C(C)(C)C
InChIInChI=1S/C8H18O2S.C8H18O.C8H18/c1-7(8(2,3)4)6-11(5,9)10;1-7(6-9-5)8(2,3)4;1-6-7(2)8(3,4)5/h7H,6H2,1-5H3;7H,6H2,1-5H3;7H,6H2,1-5H3
InChIKeyANHHUMCHBYAQKX-UHFFFAOYSA-N
MW422.76 g/mol
LogP7.11
Rot. Bonds5

About 1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane

1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane (PubChem CID 157169486) has the molecular formula C24H54O3S and a molecular weight of 422.76 g/mol. Its IUPAC name is 1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane.

Molecular Properties

Compound Name1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane
PubChem CID157169486
Molecular FormulaC24H54O3S
Molecular Weight422.76 g/mol
Exact Mass422.38
IUPAC Name1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane
SMILESCC(CS(C)(=O)=O)C(C)(C)C.CCC(C)C(C)(C)C.COCC(C)C(C)(C)C
InChIInChI=1S/C8H18O2S.C8H18O.C8H18/c1-7(8(2,3)4)6-11(5,9)10;1-7(6-9-5)8(2,3)4;1-6-7(2)8(3,4)5/h7H,6H2,1-5H3;7H,6H2,1-5H3;7H,6H2,1-5H3
InChIKeyANHHUMCHBYAQKX-UHFFFAOYSA-N
XLogP7.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.76
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methoxy-2,2,4,4-tetramethyl-5-methylsulfonylpentane
CID 130350882
4-(Methoxymethyl)-2,2,4-trimethyl-1-methylsulfonylhexane
CID 156141120
4-Tert-butyloxane;4-tert-butylthiane 1,1-dioxide
CID 157062529
1-Tert-butylsulfonyl-5-(2,2-dimethylpropoxy)-2,2-dimethylpentane
CID 157472516
3-(4,4-Dimethyl-1-methylsulfonylpentan-3-yl)oxetane
CID 164830164
3,3-Dimethyl-2-(2-methylsulfonylethyl)butan-1-ol
CID 83139457
2,3-Dimethyl-2-(2-methylsulfonylethyl)butan-1-ol
CID 83150768
1-Tert-butyl-3-(3-methoxypropylsulfonylmethyl)cyclobutane
CID 157619369
[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane
CID 158534059
1-(3-Tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane
CID 158552809
3-[3-(2,2-Dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane
CID 158851341
(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane
CID 158851342

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane?
The IUPAC name of 1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane (CID 157169486) is 1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane.
What is the SMILES notation for 1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane?
The canonical SMILES for 1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane is CC(CS(C)(=O)=O)C(C)(C)C.CCC(C)C(C)(C)C.COCC(C)C(C)(C)C.
What is the InChIKey of 1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane?
The InChIKey is ANHHUMCHBYAQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S.C8H18O.C8H18/c1-7(8(2,3)4)6-11(5,9)10;1-7(6-9-5)8(2,3)4;1-6-7(2)8(3,4)5/h7H,6H2,1-5H3;7H,6H2,1-5H3;7H,6H2,1-5H3.
What are the key properties of 1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane?
1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane has a molecular weight of 422.76 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane is sourced from PubChem (CID 157169486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).