methyl 2-octylsulfanylacetate

C11H22O2S — CID 10680364

IUPACmethyl 2-octylsulfanylacetate
SMILESCCCCCCCCSCC(=O)OC
InChIInChI=1S/C11H22O2S/c1-3-4-5-6-7-8-9-14-10-11(12)13-2/h3-10H2,1-2H3
InChIKeyMQNVPMIYUCAAQX-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.25
Rot. Bonds9

About methyl 2-octylsulfanylacetate

methyl 2-octylsulfanylacetate (PubChem CID 10680364) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is methyl 2-octylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-octylsulfanylacetate
PubChem CID10680364
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Namemethyl 2-octylsulfanylacetate
SMILESCCCCCCCCSCC(=O)OC
InChIInChI=1S/C11H22O2S/c1-3-4-5-6-7-8-9-14-10-11(12)13-2/h3-10H2,1-2H3
InChIKeyMQNVPMIYUCAAQX-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.25
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 2-octylsulfanylacetate?
The IUPAC name of methyl 2-octylsulfanylacetate (CID 10680364) is methyl 2-octylsulfanylacetate.
What is the SMILES notation for methyl 2-octylsulfanylacetate?
The canonical SMILES for methyl 2-octylsulfanylacetate is CCCCCCCCSCC(=O)OC.
What is the InChIKey of methyl 2-octylsulfanylacetate?
The InChIKey is MQNVPMIYUCAAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-4-5-6-7-8-9-14-10-11(12)13-2/h3-10H2,1-2H3.
What are the key properties of methyl 2-octylsulfanylacetate?
methyl 2-octylsulfanylacetate has a molecular weight of 218.36 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-octylsulfanylacetate is sourced from PubChem (CID 10680364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).