ethyl tridecane-1-sulfinate

C15H32O2S — CID 174876720

IUPACethyl tridecane-1-sulfinate
SMILESCCCCCCCCCCCCCS(=O)OCC
InChIInChI=1S/C15H32O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(16)17-4-2/h3-15H2,1-2H3
InChIKeyXIBSNWLNZZZCTB-UHFFFAOYSA-N
MW276.49 g/mol
LogP5.00
Rot. Bonds14

About ethyl tridecane-1-sulfinate

ethyl tridecane-1-sulfinate (PubChem CID 174876720) has the molecular formula C15H32O2S and a molecular weight of 276.49 g/mol. Its IUPAC name is ethyl tridecane-1-sulfinate.

Molecular Properties

Compound Nameethyl tridecane-1-sulfinate
PubChem CID174876720
Molecular FormulaC15H32O2S
Molecular Weight276.49 g/mol
Exact Mass276.21
IUPAC Nameethyl tridecane-1-sulfinate
SMILESCCCCCCCCCCCCCS(=O)OCC
InChIInChI=1S/C15H32O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(16)17-4-2/h3-15H2,1-2H3
InChIKeyXIBSNWLNZZZCTB-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (R)-butane-1-sulfinate
CID 175883335
1-heptadecylsulfinylheptadecane
CID 54059826
ethyl hexyl sulfite
CID 87282770
1-methylsulfinylicosane
CID 53482744
1-methylsulfinylpentadecane
CID 15553502
1-[(S)-propan-2-ylsulfinyl]decane
CID 10955441
1-ethylsulfinyloctane
CID 54141160
1-ethylsulfinylhexane
CID 18965294
fluoro butane-1-sulfinate
CID 86758562
pentadecane-1-sulfinic acid
CID 20739365
decane;ruthenium
CID 160818595
pentyl undecyl sulfite
CID 6421050

Frequently Asked Questions

What is the IUPAC name of ethyl tridecane-1-sulfinate?
The IUPAC name of ethyl tridecane-1-sulfinate (CID 174876720) is ethyl tridecane-1-sulfinate.
What is the SMILES notation for ethyl tridecane-1-sulfinate?
The canonical SMILES for ethyl tridecane-1-sulfinate is CCCCCCCCCCCCCS(=O)OCC.
What is the InChIKey of ethyl tridecane-1-sulfinate?
The InChIKey is XIBSNWLNZZZCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(16)17-4-2/h3-15H2,1-2H3.
What are the key properties of ethyl tridecane-1-sulfinate?
ethyl tridecane-1-sulfinate has a molecular weight of 276.49 g/mol, XLogP of 5.00, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl tridecane-1-sulfinate is sourced from PubChem (CID 174876720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).