methyl 8-ethylsulfinyloctanoate

C11H22O3S — CID 101238257

IUPACmethyl 8-ethylsulfinyloctanoate
SMILESCCS(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C11H22O3S/c1-3-15(13)10-8-6-4-5-7-9-11(12)14-2/h3-10H2,1-2H3
InChIKeyVODNXGRKDKAXMW-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.27
Rot. Bonds9

About methyl 8-ethylsulfinyloctanoate

methyl 8-ethylsulfinyloctanoate (PubChem CID 101238257) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is methyl 8-ethylsulfinyloctanoate.

Molecular Properties

Compound Namemethyl 8-ethylsulfinyloctanoate
PubChem CID101238257
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Namemethyl 8-ethylsulfinyloctanoate
SMILESCCS(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C11H22O3S/c1-3-15(13)10-8-6-4-5-7-9-11(12)14-2/h3-10H2,1-2H3
InChIKeyVODNXGRKDKAXMW-UHFFFAOYSA-N
XLogP2.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.27
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 8-ethylsulfinyloctanoate?
The IUPAC name of methyl 8-ethylsulfinyloctanoate (CID 101238257) is methyl 8-ethylsulfinyloctanoate.
What is the SMILES notation for methyl 8-ethylsulfinyloctanoate?
The canonical SMILES for methyl 8-ethylsulfinyloctanoate is CCS(=O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-ethylsulfinyloctanoate?
The InChIKey is VODNXGRKDKAXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-3-15(13)10-8-6-4-5-7-9-11(12)14-2/h3-10H2,1-2H3.
What are the key properties of methyl 8-ethylsulfinyloctanoate?
methyl 8-ethylsulfinyloctanoate has a molecular weight of 234.36 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-ethylsulfinyloctanoate is sourced from PubChem (CID 101238257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).