methyl 9-octylsulfinylnonanoate

C18H36O3S — CID 134927823

IUPACmethyl 9-octylsulfinylnonanoate
SMILESCCCCCCCCS(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/C18H36O3S/c1-3-4-5-6-10-13-16-22(20)17-14-11-8-7-9-12-15-18(19)21-2/h3-17H2,1-2H3
InChIKeyPIXUGEAQRAOOMS-UHFFFAOYSA-N
MW332.55 g/mol
LogP5.00
Rot. Bonds16

About methyl 9-octylsulfinylnonanoate

methyl 9-octylsulfinylnonanoate (PubChem CID 134927823) has the molecular formula C18H36O3S and a molecular weight of 332.55 g/mol. Its IUPAC name is methyl 9-octylsulfinylnonanoate.

Molecular Properties

Compound Namemethyl 9-octylsulfinylnonanoate
PubChem CID134927823
Molecular FormulaC18H36O3S
Molecular Weight332.55 g/mol
Exact Mass332.24
IUPAC Namemethyl 9-octylsulfinylnonanoate
SMILESCCCCCCCCS(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/C18H36O3S/c1-3-4-5-6-10-13-16-22(20)17-14-11-8-7-9-12-15-18(19)21-2/h3-17H2,1-2H3
InChIKeyPIXUGEAQRAOOMS-UHFFFAOYSA-N
XLogP5.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-octylsulfinylnonanoate?
The IUPAC name of methyl 9-octylsulfinylnonanoate (CID 134927823) is methyl 9-octylsulfinylnonanoate.
What is the SMILES notation for methyl 9-octylsulfinylnonanoate?
The canonical SMILES for methyl 9-octylsulfinylnonanoate is CCCCCCCCS(=O)CCCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-octylsulfinylnonanoate?
The InChIKey is PIXUGEAQRAOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3S/c1-3-4-5-6-10-13-16-22(20)17-14-11-8-7-9-12-15-18(19)21-2/h3-17H2,1-2H3.
What are the key properties of methyl 9-octylsulfinylnonanoate?
methyl 9-octylsulfinylnonanoate has a molecular weight of 332.55 g/mol, XLogP of 5.00, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-octylsulfinylnonanoate is sourced from PubChem (CID 134927823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).