cyclopenten-1-ylmethanesulfinate

C6H9O2S- — CID 57440962

IUPACcyclopenten-1-ylmethanesulfinate
SMILESO=S([O-])CC1=CCCC1
InChIInChI=1S/C6H10O2S/c7-9(8)5-6-3-1-2-4-6/h3H,1-2,4-5H2,(H,7,8)/p-1
InChIKeyABQNUCKIASOEHT-UHFFFAOYSA-M
MW145.20 g/mol
LogP0.98
Rot. Bonds2

About cyclopenten-1-ylmethanesulfinate

cyclopenten-1-ylmethanesulfinate (PubChem CID 57440962) has the molecular formula C6H9O2S- and a molecular weight of 145.20 g/mol. Its IUPAC name is cyclopenten-1-ylmethanesulfinate.

Molecular Properties

Compound Namecyclopenten-1-ylmethanesulfinate
PubChem CID57440962
Molecular FormulaC6H9O2S-
Molecular Weight145.20 g/mol
Exact Mass145.03
IUPAC Namecyclopenten-1-ylmethanesulfinate
SMILESO=S([O-])CC1=CCCC1
InChIInChI=1S/C6H10O2S/c7-9(8)5-6-3-1-2-4-6/h3H,1-2,4-5H2,(H,7,8)/p-1
InChIKeyABQNUCKIASOEHT-UHFFFAOYSA-M
XLogP0.98
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 50.98
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 cyclopenten-1-ylmethanesulfinate?
The IUPAC name of cyclopenten-1-ylmethanesulfinate (CID 57440962) is cyclopenten-1-ylmethanesulfinate.
What is the SMILES notation for cyclopenten-1-ylmethanesulfinate?
The canonical SMILES for cyclopenten-1-ylmethanesulfinate is O=S([O-])CC1=CCCC1.
What is the InChIKey of cyclopenten-1-ylmethanesulfinate?
The InChIKey is ABQNUCKIASOEHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2S/c7-9(8)5-6-3-1-2-4-6/h3H,1-2,4-5H2,(H,7,8)/p-1.
What are the key properties of cyclopenten-1-ylmethanesulfinate?
cyclopenten-1-ylmethanesulfinate has a molecular weight of 145.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenten-1-ylmethanesulfinate is sourced from PubChem (CID 57440962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).