3,3-dimethylbutane-1-sulfinate

C6H13O2S- — CID 5114906

IUPAC3,3-dimethylbutane-1-sulfinate
SMILESCC(C)(C)CCS(=O)[O-]
InChIInChI=1S/C6H14O2S/c1-6(2,3)4-5-9(7)8/h4-5H2,1-3H3,(H,7,8)/p-1
InChIKeyFWCGKWANCQYVTR-UHFFFAOYSA-M
MW149.23 g/mol
LogP1.30
Rot. Bonds2

About 3,3-dimethylbutane-1-sulfinate

3,3-dimethylbutane-1-sulfinate (PubChem CID 5114906) has the molecular formula C6H13O2S- and a molecular weight of 149.23 g/mol. Its IUPAC name is 3,3-dimethylbutane-1-sulfinate.

Molecular Properties

Compound Name3,3-dimethylbutane-1-sulfinate
PubChem CID5114906
Molecular FormulaC6H13O2S-
Molecular Weight149.23 g/mol
Exact Mass149.06
IUPAC Name3,3-dimethylbutane-1-sulfinate
SMILESCC(C)(C)CCS(=O)[O-]
InChIInChI=1S/C6H14O2S/c1-6(2,3)4-5-9(7)8/h4-5H2,1-3H3,(H,7,8)/p-1
InChIKeyFWCGKWANCQYVTR-UHFFFAOYSA-M
XLogP1.30
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutane-1-sulfinate?
The IUPAC name of 3,3-dimethylbutane-1-sulfinate (CID 5114906) is 3,3-dimethylbutane-1-sulfinate.
What is the SMILES notation for 3,3-dimethylbutane-1-sulfinate?
The canonical SMILES for 3,3-dimethylbutane-1-sulfinate is CC(C)(C)CCS(=O)[O-].
What is the InChIKey of 3,3-dimethylbutane-1-sulfinate?
The InChIKey is FWCGKWANCQYVTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O2S/c1-6(2,3)4-5-9(7)8/h4-5H2,1-3H3,(H,7,8)/p-1.
What are the key properties of 3,3-dimethylbutane-1-sulfinate?
3,3-dimethylbutane-1-sulfinate has a molecular weight of 149.23 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutane-1-sulfinate is sourced from PubChem (CID 5114906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).