3-ethyl-2,2-dimethylpentane-3-sulfinate

C9H19O2S- — CID 57421679

IUPAC3-ethyl-2,2-dimethylpentane-3-sulfinate
SMILESCCC(CC)(S(=O)[O-])C(C)(C)C
InChIInChI=1S/C9H20O2S/c1-6-9(7-2,12(10)11)8(3,4)5/h6-7H2,1-5H3,(H,10,11)/p-1
InChIKeyYDRGAIBNBWAKTB-UHFFFAOYSA-M
MW191.32 g/mol
LogP2.47
Rot. Bonds3

About 3-ethyl-2,2-dimethylpentane-3-sulfinate

3-ethyl-2,2-dimethylpentane-3-sulfinate (PubChem CID 57421679) has the molecular formula C9H19O2S- and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-ethyl-2,2-dimethylpentane-3-sulfinate.

Molecular Properties

Compound Name3-ethyl-2,2-dimethylpentane-3-sulfinate
PubChem CID57421679
Molecular FormulaC9H19O2S-
Molecular Weight191.32 g/mol
Exact Mass191.11
IUPAC Name3-ethyl-2,2-dimethylpentane-3-sulfinate
SMILESCCC(CC)(S(=O)[O-])C(C)(C)C
InChIInChI=1S/C9H20O2S/c1-6-9(7-2,12(10)11)8(3,4)5/h6-7H2,1-5H3,(H,10,11)/p-1
InChIKeyYDRGAIBNBWAKTB-UHFFFAOYSA-M
XLogP2.47
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[ethyl(sulfinato)amino]-2-methylbutane
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cobalt(2+) sulfite
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CID 146503957
1,3-dihydroxy-2-methyl-2-(sulfinatoamino)propane
CID 57419756
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CID 22951813

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2-dimethylpentane-3-sulfinate?
The IUPAC name of 3-ethyl-2,2-dimethylpentane-3-sulfinate (CID 57421679) is 3-ethyl-2,2-dimethylpentane-3-sulfinate.
What is the SMILES notation for 3-ethyl-2,2-dimethylpentane-3-sulfinate?
The canonical SMILES for 3-ethyl-2,2-dimethylpentane-3-sulfinate is CCC(CC)(S(=O)[O-])C(C)(C)C.
What is the InChIKey of 3-ethyl-2,2-dimethylpentane-3-sulfinate?
The InChIKey is YDRGAIBNBWAKTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20O2S/c1-6-9(7-2,12(10)11)8(3,4)5/h6-7H2,1-5H3,(H,10,11)/p-1.
What are the key properties of 3-ethyl-2,2-dimethylpentane-3-sulfinate?
3-ethyl-2,2-dimethylpentane-3-sulfinate has a molecular weight of 191.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2-dimethylpentane-3-sulfinate is sourced from PubChem (CID 57421679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).