methyl 6-pentylsulfanylhexanoate

C12H24O2S — CID 71340560

IUPACmethyl 6-pentylsulfanylhexanoate
SMILESCCCCCSCCCCCC(=O)OC
InChIInChI=1S/C12H24O2S/c1-3-4-7-10-15-11-8-5-6-9-12(13)14-2/h3-11H2,1-2H3
InChIKeyBSSWKEYMZQYYMM-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.64
Rot. Bonds10

About methyl 6-pentylsulfanylhexanoate

methyl 6-pentylsulfanylhexanoate (PubChem CID 71340560) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is methyl 6-pentylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-pentylsulfanylhexanoate
PubChem CID71340560
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Namemethyl 6-pentylsulfanylhexanoate
SMILESCCCCCSCCCCCC(=O)OC
InChIInChI=1S/C12H24O2S/c1-3-4-7-10-15-11-8-5-6-9-12(13)14-2/h3-11H2,1-2H3
InChIKeyBSSWKEYMZQYYMM-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.64
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 6-pentylsulfanylhexanoate?
The IUPAC name of methyl 6-pentylsulfanylhexanoate (CID 71340560) is methyl 6-pentylsulfanylhexanoate.
What is the SMILES notation for methyl 6-pentylsulfanylhexanoate?
The canonical SMILES for methyl 6-pentylsulfanylhexanoate is CCCCCSCCCCCC(=O)OC.
What is the InChIKey of methyl 6-pentylsulfanylhexanoate?
The InChIKey is BSSWKEYMZQYYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-3-4-7-10-15-11-8-5-6-9-12(13)14-2/h3-11H2,1-2H3.
What are the key properties of methyl 6-pentylsulfanylhexanoate?
methyl 6-pentylsulfanylhexanoate has a molecular weight of 232.39 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-pentylsulfanylhexanoate is sourced from PubChem (CID 71340560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).