2,3-dimethylbutane-1-sulfinate

C6H13O2S- — CID 57085502

IUPAC2,3-dimethylbutane-1-sulfinate
SMILESCC(C)C(C)CS(=O)[O-]
InChIInChI=1S/C6H14O2S/c1-5(2)6(3)4-9(7)8/h5-6H,4H2,1-3H3,(H,7,8)/p-1
InChIKeyFRRNJFMFOSCPHV-UHFFFAOYSA-M
MW149.23 g/mol
LogP1.16
Rot. Bonds3

About 2,3-dimethylbutane-1-sulfinate

2,3-dimethylbutane-1-sulfinate (PubChem CID 57085502) has the molecular formula C6H13O2S- and a molecular weight of 149.23 g/mol. Its IUPAC name is 2,3-dimethylbutane-1-sulfinate.

Molecular Properties

Compound Name2,3-dimethylbutane-1-sulfinate
PubChem CID57085502
Molecular FormulaC6H13O2S-
Molecular Weight149.23 g/mol
Exact Mass149.06
IUPAC Name2,3-dimethylbutane-1-sulfinate
SMILESCC(C)C(C)CS(=O)[O-]
InChIInChI=1S/C6H14O2S/c1-5(2)6(3)4-9(7)8/h5-6H,4H2,1-3H3,(H,7,8)/p-1
InChIKeyFRRNJFMFOSCPHV-UHFFFAOYSA-M
XLogP1.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.23
LogP ≤ 51.16
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 2,3-dimethylbutane-1-sulfinate?
The IUPAC name of 2,3-dimethylbutane-1-sulfinate (CID 57085502) is 2,3-dimethylbutane-1-sulfinate.
What is the SMILES notation for 2,3-dimethylbutane-1-sulfinate?
The canonical SMILES for 2,3-dimethylbutane-1-sulfinate is CC(C)C(C)CS(=O)[O-].
What is the InChIKey of 2,3-dimethylbutane-1-sulfinate?
The InChIKey is FRRNJFMFOSCPHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O2S/c1-5(2)6(3)4-9(7)8/h5-6H,4H2,1-3H3,(H,7,8)/p-1.
What are the key properties of 2,3-dimethylbutane-1-sulfinate?
2,3-dimethylbutane-1-sulfinate has a molecular weight of 149.23 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-1-sulfinate is sourced from PubChem (CID 57085502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).