methyl tridecane-6-sulfinate

C14H30O2S — CID 134426825

IUPACmethyl tridecane-6-sulfinate
SMILESCCCCCCCC(CCCCC)S(=O)OC
InChIInChI=1S/C14H30O2S/c1-4-6-8-9-11-13-14(17(15)16-3)12-10-7-5-2/h14H,4-13H2,1-3H3
InChIKeyYOUKNXDMOZJHDP-UHFFFAOYSA-N
MW262.46 g/mol
LogP4.61
Rot. Bonds12

About methyl tridecane-6-sulfinate

methyl tridecane-6-sulfinate (PubChem CID 134426825) has the molecular formula C14H30O2S and a molecular weight of 262.46 g/mol. Its IUPAC name is methyl tridecane-6-sulfinate.

Molecular Properties

Compound Namemethyl tridecane-6-sulfinate
PubChem CID134426825
Molecular FormulaC14H30O2S
Molecular Weight262.46 g/mol
Exact Mass262.20
IUPAC Namemethyl tridecane-6-sulfinate
SMILESCCCCCCCC(CCCCC)S(=O)OC
InChIInChI=1S/C14H30O2S/c1-4-6-8-9-11-13-14(17(15)16-3)12-10-7-5-2/h14H,4-13H2,1-3H3
InChIKeyYOUKNXDMOZJHDP-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.46
LogP ≤ 54.61
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

decane-4-sulfinic acid
CID 57421684
tridecane-6,8-disulfinic acid
CID 57035995
3-methylsulfinyloctane
CID 90756685
1-hydroperoxyheptadecane-9-sulfinic acid
CID 129212318
2-icosan-3-ylsulfinylbutan-1-ol
CID 23338529
2-hexadecan-5-ylsulfinylethanol
CID 23338530
lithium;octane;sulfite
CID 122668940
1,1-dimethoxytetradecane
CID 13265409
(5S)-5-methoxyundecane
CID 118889956
methoxymethane;undecane
CID 174775722
15-propylpentatriacontane
CID 91540514
12-propylhenpentacontane
CID 123984579

Frequently Asked Questions

What is the IUPAC name of methyl tridecane-6-sulfinate?
The IUPAC name of methyl tridecane-6-sulfinate (CID 134426825) is methyl tridecane-6-sulfinate.
What is the SMILES notation for methyl tridecane-6-sulfinate?
The canonical SMILES for methyl tridecane-6-sulfinate is CCCCCCCC(CCCCC)S(=O)OC.
What is the InChIKey of methyl tridecane-6-sulfinate?
The InChIKey is YOUKNXDMOZJHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2S/c1-4-6-8-9-11-13-14(17(15)16-3)12-10-7-5-2/h14H,4-13H2,1-3H3.
What are the key properties of methyl tridecane-6-sulfinate?
methyl tridecane-6-sulfinate has a molecular weight of 262.46 g/mol, XLogP of 4.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl tridecane-6-sulfinate is sourced from PubChem (CID 134426825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).