2-methylprop-2-ene-1-sulfinate

C4H7O2S- — CID 5035958

IUPAC2-methylprop-2-ene-1-sulfinate
SMILESC=C(C)CS(=O)[O-]
InChIInChI=1S/C4H8O2S/c1-4(2)3-7(5)6/h1,3H2,2H3,(H,5,6)/p-1
InChIKeyRIBSDKQYHNDGLO-UHFFFAOYSA-M
MW119.16 g/mol
LogP0.44
Rot. Bonds2

About 2-methylprop-2-ene-1-sulfinate

2-methylprop-2-ene-1-sulfinate (PubChem CID 5035958) has the molecular formula C4H7O2S- and a molecular weight of 119.16 g/mol. Its IUPAC name is 2-methylprop-2-ene-1-sulfinate.

Molecular Properties

Compound Name2-methylprop-2-ene-1-sulfinate
PubChem CID5035958
Molecular FormulaC4H7O2S-
Molecular Weight119.16 g/mol
Exact Mass119.02
IUPAC Name2-methylprop-2-ene-1-sulfinate
SMILESC=C(C)CS(=O)[O-]
InChIInChI=1S/C4H8O2S/c1-4(2)3-7(5)6/h1,3H2,2H3,(H,5,6)/p-1
InChIKeyRIBSDKQYHNDGLO-UHFFFAOYSA-M
XLogP0.44
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.16
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-ene-1-sulfinate?
The IUPAC name of 2-methylprop-2-ene-1-sulfinate (CID 5035958) is 2-methylprop-2-ene-1-sulfinate.
What is the SMILES notation for 2-methylprop-2-ene-1-sulfinate?
The canonical SMILES for 2-methylprop-2-ene-1-sulfinate is C=C(C)CS(=O)[O-].
What is the InChIKey of 2-methylprop-2-ene-1-sulfinate?
The InChIKey is RIBSDKQYHNDGLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O2S/c1-4(2)3-7(5)6/h1,3H2,2H3,(H,5,6)/p-1.
What are the key properties of 2-methylprop-2-ene-1-sulfinate?
2-methylprop-2-ene-1-sulfinate has a molecular weight of 119.16 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-ene-1-sulfinate is sourced from PubChem (CID 5035958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).