2,2-dimethylpropyl ethanesulfinate

C7H16O2S — CID 71393635

IUPAC2,2-dimethylpropyl ethanesulfinate
SMILESCCS(=O)OCC(C)(C)C
InChIInChI=1S/C7H16O2S/c1-5-10(8)9-6-7(2,3)4/h5-6H2,1-4H3
InChIKeyBUGXMHGORFSJIG-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.73
Rot. Bonds3

About 2,2-dimethylpropyl ethanesulfinate

2,2-dimethylpropyl ethanesulfinate (PubChem CID 71393635) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2,2-dimethylpropyl ethanesulfinate.

Molecular Properties

Compound Name2,2-dimethylpropyl ethanesulfinate
PubChem CID71393635
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name2,2-dimethylpropyl ethanesulfinate
SMILESCCS(=O)OCC(C)(C)C
InChIInChI=1S/C7H16O2S/c1-5-10(8)9-6-7(2,3)4/h5-6H2,1-4H3
InChIKeyBUGXMHGORFSJIG-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl ethanesulfinate?
The IUPAC name of 2,2-dimethylpropyl ethanesulfinate (CID 71393635) is 2,2-dimethylpropyl ethanesulfinate.
What is the SMILES notation for 2,2-dimethylpropyl ethanesulfinate?
The canonical SMILES for 2,2-dimethylpropyl ethanesulfinate is CCS(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl ethanesulfinate?
The InChIKey is BUGXMHGORFSJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-5-10(8)9-6-7(2,3)4/h5-6H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl ethanesulfinate?
2,2-dimethylpropyl ethanesulfinate has a molecular weight of 164.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl ethanesulfinate is sourced from PubChem (CID 71393635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).