cyclohexen-1-ylmethanesulfinate

C7H11O2S- — CID 13222764

IUPACcyclohexen-1-ylmethanesulfinate
SMILESO=S([O-])CC1=CCCCC1
InChIInChI=1S/C7H12O2S/c8-10(9)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,8,9)/p-1
InChIKeyKXSPMWIKYIBFSR-UHFFFAOYSA-M
MW159.23 g/mol
LogP1.37
Rot. Bonds2

About cyclohexen-1-ylmethanesulfinate

cyclohexen-1-ylmethanesulfinate (PubChem CID 13222764) has the molecular formula C7H11O2S- and a molecular weight of 159.23 g/mol. Its IUPAC name is cyclohexen-1-ylmethanesulfinate.

Molecular Properties

Compound Namecyclohexen-1-ylmethanesulfinate
PubChem CID13222764
Molecular FormulaC7H11O2S-
Molecular Weight159.23 g/mol
Exact Mass159.05
IUPAC Namecyclohexen-1-ylmethanesulfinate
SMILESO=S([O-])CC1=CCCCC1
InChIInChI=1S/C7H12O2S/c8-10(9)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,8,9)/p-1
InChIKeyKXSPMWIKYIBFSR-UHFFFAOYSA-M
XLogP1.37
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.37
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'}

Analyze cyclohexen-1-ylmethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-ylmethanesulfinate?
The IUPAC name of cyclohexen-1-ylmethanesulfinate (CID 13222764) is cyclohexen-1-ylmethanesulfinate.
What is the SMILES notation for cyclohexen-1-ylmethanesulfinate?
The canonical SMILES for cyclohexen-1-ylmethanesulfinate is O=S([O-])CC1=CCCCC1.
What is the InChIKey of cyclohexen-1-ylmethanesulfinate?
The InChIKey is KXSPMWIKYIBFSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O2S/c8-10(9)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,8,9)/p-1.
What are the key properties of cyclohexen-1-ylmethanesulfinate?
cyclohexen-1-ylmethanesulfinate has a molecular weight of 159.23 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-ylmethanesulfinate is sourced from PubChem (CID 13222764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).