2,2-dimethylpentane-1-sulfinic acid

C7H16O2S — CID 91240429

IUPAC2,2-dimethylpentane-1-sulfinic acid
SMILESCCCC(C)(C)CS(=O)O
InChIInChI=1S/C7H16O2S/c1-4-5-7(2,3)6-10(8)9/h4-6H2,1-3H3,(H,8,9)
InChIKeyQDXZAKISZANPAC-UHFFFAOYSA-N
MW164.27 g/mol
LogP2.03
Rot. Bonds4

About 2,2-dimethylpentane-1-sulfinic acid

2,2-dimethylpentane-1-sulfinic acid (PubChem CID 91240429) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2,2-dimethylpentane-1-sulfinic acid.

Molecular Properties

Compound Name2,2-dimethylpentane-1-sulfinic acid
PubChem CID91240429
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name2,2-dimethylpentane-1-sulfinic acid
SMILESCCCC(C)(C)CS(=O)O
InChIInChI=1S/C7H16O2S/c1-4-5-7(2,3)6-10(8)9/h4-6H2,1-3H3,(H,8,9)
InChIKeyQDXZAKISZANPAC-UHFFFAOYSA-N
XLogP2.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylhexane
CID 11233
potassium;3,3-dimethylhexanoyl chloride;hydroxide
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CID 123373948
CID 123373948
2-methyl-2-(2-methylbutan-2-ylsulfinyl)pentane
CID 88562947
3,5,5-trimethyloctan-3-ol
CID 123781250
5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid
CID 90745172
4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid
CID 174290006
N'-(3,3-dimethylhexyl)ethanimidamide
CID 126538116
3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane
CID 91184478
3,3-dimethylhexyl 2-methylprop-2-enoate
CID 59157270
CID 157271110
CID 157271110
ethane;2,2,4,4-tetramethylheptane
CID 143291913

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentane-1-sulfinic acid?
The IUPAC name of 2,2-dimethylpentane-1-sulfinic acid (CID 91240429) is 2,2-dimethylpentane-1-sulfinic acid.
What is the SMILES notation for 2,2-dimethylpentane-1-sulfinic acid?
The canonical SMILES for 2,2-dimethylpentane-1-sulfinic acid is CCCC(C)(C)CS(=O)O.
What is the InChIKey of 2,2-dimethylpentane-1-sulfinic acid?
The InChIKey is QDXZAKISZANPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-4-5-7(2,3)6-10(8)9/h4-6H2,1-3H3,(H,8,9).
What are the key properties of 2,2-dimethylpentane-1-sulfinic acid?
2,2-dimethylpentane-1-sulfinic acid has a molecular weight of 164.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentane-1-sulfinic acid is sourced from PubChem (CID 91240429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).