1-methylcyclopropane-1-sulfinate

C4H7O2S- — CID 57197121

IUPAC1-methylcyclopropane-1-sulfinate
SMILESCC1(S(=O)[O-])CC1
InChIInChI=1S/C4H8O2S/c1-4(2-3-4)7(5)6/h2-3H2,1H3,(H,5,6)/p-1
InChIKeyQSAXCLYWVKANMK-UHFFFAOYSA-M
MW119.16 g/mol
LogP0.42
Rot. Bonds1

About 1-methylcyclopropane-1-sulfinate

1-methylcyclopropane-1-sulfinate (PubChem CID 57197121) has the molecular formula C4H7O2S- and a molecular weight of 119.16 g/mol. Its IUPAC name is 1-methylcyclopropane-1-sulfinate.

Molecular Properties

Compound Name1-methylcyclopropane-1-sulfinate
PubChem CID57197121
Molecular FormulaC4H7O2S-
Molecular Weight119.16 g/mol
Exact Mass119.02
IUPAC Name1-methylcyclopropane-1-sulfinate
SMILESCC1(S(=O)[O-])CC1
InChIInChI=1S/C4H8O2S/c1-4(2-3-4)7(5)6/h2-3H2,1H3,(H,5,6)/p-1
InChIKeyQSAXCLYWVKANMK-UHFFFAOYSA-M
XLogP0.42
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.16
LogP ≤ 50.42
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 1-methylcyclopropane-1-sulfinate?
The IUPAC name of 1-methylcyclopropane-1-sulfinate (CID 57197121) is 1-methylcyclopropane-1-sulfinate.
What is the SMILES notation for 1-methylcyclopropane-1-sulfinate?
The canonical SMILES for 1-methylcyclopropane-1-sulfinate is CC1(S(=O)[O-])CC1.
What is the InChIKey of 1-methylcyclopropane-1-sulfinate?
The InChIKey is QSAXCLYWVKANMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O2S/c1-4(2-3-4)7(5)6/h2-3H2,1H3,(H,5,6)/p-1.
What are the key properties of 1-methylcyclopropane-1-sulfinate?
1-methylcyclopropane-1-sulfinate has a molecular weight of 119.16 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclopropane-1-sulfinate is sourced from PubChem (CID 57197121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).