hex-5-ene-3-sulfinate

C6H11O2S- — CID 91536211

IUPAChex-5-ene-3-sulfinate
SMILESC=CCC(CC)S(=O)[O-]
InChIInChI=1S/C6H12O2S/c1-3-5-6(4-2)9(7)8/h3,6H,1,4-5H2,2H3,(H,7,8)/p-1
InChIKeyCQEPSNDESPXVPD-UHFFFAOYSA-M
MW147.22 g/mol
LogP1.22
Rot. Bonds4

About hex-5-ene-3-sulfinate

hex-5-ene-3-sulfinate (PubChem CID 91536211) has the molecular formula C6H11O2S- and a molecular weight of 147.22 g/mol. Its IUPAC name is hex-5-ene-3-sulfinate.

Molecular Properties

Compound Namehex-5-ene-3-sulfinate
PubChem CID91536211
Molecular FormulaC6H11O2S-
Molecular Weight147.22 g/mol
Exact Mass147.05
IUPAC Namehex-5-ene-3-sulfinate
SMILESC=CCC(CC)S(=O)[O-]
InChIInChI=1S/C6H12O2S/c1-3-5-6(4-2)9(7)8/h3,6H,1,4-5H2,2H3,(H,7,8)/p-1
InChIKeyCQEPSNDESPXVPD-UHFFFAOYSA-M
XLogP1.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 51.22
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 hex-5-ene-3-sulfinate?
The IUPAC name of hex-5-ene-3-sulfinate (CID 91536211) is hex-5-ene-3-sulfinate.
What is the SMILES notation for hex-5-ene-3-sulfinate?
The canonical SMILES for hex-5-ene-3-sulfinate is C=CCC(CC)S(=O)[O-].
What is the InChIKey of hex-5-ene-3-sulfinate?
The InChIKey is CQEPSNDESPXVPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2S/c1-3-5-6(4-2)9(7)8/h3,6H,1,4-5H2,2H3,(H,7,8)/p-1.
What are the key properties of hex-5-ene-3-sulfinate?
hex-5-ene-3-sulfinate has a molecular weight of 147.22 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ene-3-sulfinate is sourced from PubChem (CID 91536211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).