tridec-2-ene-1-sulfinate

C13H25O2S- — CID 57089248

IUPACtridec-2-ene-1-sulfinate
SMILESCCCCCCCCCCC=CCS(=O)[O-]
InChIInChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(14)15/h11-12H,2-10,13H2,1H3,(H,14,15)/p-1
InChIKeyAXEHIFKJFRLHBU-UHFFFAOYSA-M
MW245.41 g/mol
LogP3.95
Rot. Bonds11

About tridec-2-ene-1-sulfinate

tridec-2-ene-1-sulfinate (PubChem CID 57089248) has the molecular formula C13H25O2S- and a molecular weight of 245.41 g/mol. Its IUPAC name is tridec-2-ene-1-sulfinate.

Molecular Properties

Compound Nametridec-2-ene-1-sulfinate
PubChem CID57089248
Molecular FormulaC13H25O2S-
Molecular Weight245.41 g/mol
Exact Mass245.16
IUPAC Nametridec-2-ene-1-sulfinate
SMILESCCCCCCCCCCC=CCS(=O)[O-]
InChIInChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(14)15/h11-12H,2-10,13H2,1H3,(H,14,15)/p-1
InChIKeyAXEHIFKJFRLHBU-UHFFFAOYSA-M
XLogP3.95
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tridec-2-ene-1-sulfinate?
The IUPAC name of tridec-2-ene-1-sulfinate (CID 57089248) is tridec-2-ene-1-sulfinate.
What is the SMILES notation for tridec-2-ene-1-sulfinate?
The canonical SMILES for tridec-2-ene-1-sulfinate is CCCCCCCCCCC=CCS(=O)[O-].
What is the InChIKey of tridec-2-ene-1-sulfinate?
The InChIKey is AXEHIFKJFRLHBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(14)15/h11-12H,2-10,13H2,1H3,(H,14,15)/p-1.
What are the key properties of tridec-2-ene-1-sulfinate?
tridec-2-ene-1-sulfinate has a molecular weight of 245.41 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-2-ene-1-sulfinate is sourced from PubChem (CID 57089248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).