sodium 2-prop-2-enylcyclopropane-1-sulfinate

C6H9NaO2S — CID 130367231

IUPACsodium 2-prop-2-enylcyclopropane-1-sulfinate
SMILESC=CCC1CC1S(=O)[O-].[Na+]
InChIInChI=1S/C6H10O2S.Na/c1-2-3-5-4-6(5)9(7)8;/h2,5-6H,1,3-4H2,(H,7,8);/q;+1/p-1
InChIKeyIKFFJKCRNVTRQI-UHFFFAOYSA-M
MW168.19 g/mol
LogP-2.17
Rot. Bonds3

About sodium 2-prop-2-enylcyclopropane-1-sulfinate

sodium 2-prop-2-enylcyclopropane-1-sulfinate (PubChem CID 130367231) has the molecular formula C6H9NaO2S and a molecular weight of 168.19 g/mol. Its IUPAC name is sodium 2-prop-2-enylcyclopropane-1-sulfinate.

Molecular Properties

Compound Namesodium 2-prop-2-enylcyclopropane-1-sulfinate
PubChem CID130367231
Molecular FormulaC6H9NaO2S
Molecular Weight168.19 g/mol
Exact Mass168.02
IUPAC Namesodium 2-prop-2-enylcyclopropane-1-sulfinate
SMILESC=CCC1CC1S(=O)[O-].[Na+]
InChIInChI=1S/C6H10O2S.Na/c1-2-3-5-4-6(5)9(7)8;/h2,5-6H,1,3-4H2,(H,7,8);/q;+1/p-1
InChIKeyIKFFJKCRNVTRQI-UHFFFAOYSA-M
XLogP-2.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-2.17
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 sodium 2-prop-2-enylcyclopropane-1-sulfinate?
The IUPAC name of sodium 2-prop-2-enylcyclopropane-1-sulfinate (CID 130367231) is sodium 2-prop-2-enylcyclopropane-1-sulfinate.
What is the SMILES notation for sodium 2-prop-2-enylcyclopropane-1-sulfinate?
The canonical SMILES for sodium 2-prop-2-enylcyclopropane-1-sulfinate is C=CCC1CC1S(=O)[O-].[Na+].
What is the InChIKey of sodium 2-prop-2-enylcyclopropane-1-sulfinate?
The InChIKey is IKFFJKCRNVTRQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2S.Na/c1-2-3-5-4-6(5)9(7)8;/h2,5-6H,1,3-4H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2-prop-2-enylcyclopropane-1-sulfinate?
sodium 2-prop-2-enylcyclopropane-1-sulfinate has a molecular weight of 168.19 g/mol, XLogP of -2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-prop-2-enylcyclopropane-1-sulfinate is sourced from PubChem (CID 130367231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).