2-methylsulfanylethanesulfinate

C3H7O2S2- — CID 20739305

IUPAC2-methylsulfanylethanesulfinate
SMILESCSCCS(=O)[O-]
InChIInChI=1S/C3H8O2S2/c1-6-2-3-7(4)5/h2-3H2,1H3,(H,4,5)/p-1
InChIKeyCMRGLCRWHJNQMK-UHFFFAOYSA-M
MW139.22 g/mol
LogP0.23
Rot. Bonds3

About 2-methylsulfanylethanesulfinate

2-methylsulfanylethanesulfinate (PubChem CID 20739305) has the molecular formula C3H7O2S2- and a molecular weight of 139.22 g/mol. Its IUPAC name is 2-methylsulfanylethanesulfinate.

Molecular Properties

Compound Name2-methylsulfanylethanesulfinate
PubChem CID20739305
Molecular FormulaC3H7O2S2-
Molecular Weight139.22 g/mol
Exact Mass138.99
IUPAC Name2-methylsulfanylethanesulfinate
SMILESCSCCS(=O)[O-]
InChIInChI=1S/C3H8O2S2/c1-6-2-3-7(4)5/h2-3H2,1H3,(H,4,5)/p-1
InChIKeyCMRGLCRWHJNQMK-UHFFFAOYSA-M
XLogP0.23
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylsulfanylethanesulfinate?
The IUPAC name of 2-methylsulfanylethanesulfinate (CID 20739305) is 2-methylsulfanylethanesulfinate.
What is the SMILES notation for 2-methylsulfanylethanesulfinate?
The canonical SMILES for 2-methylsulfanylethanesulfinate is CSCCS(=O)[O-].
What is the InChIKey of 2-methylsulfanylethanesulfinate?
The InChIKey is CMRGLCRWHJNQMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O2S2/c1-6-2-3-7(4)5/h2-3H2,1H3,(H,4,5)/p-1.
What are the key properties of 2-methylsulfanylethanesulfinate?
2-methylsulfanylethanesulfinate has a molecular weight of 139.22 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethanesulfinate is sourced from PubChem (CID 20739305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).