methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate

C12H18O3S — CID 70606437

IUPACmethyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate
SMILESCOC(=O)CCCCCSC1C=CCC1=O
InChIInChI=1S/C12H18O3S/c1-15-12(14)8-3-2-4-9-16-11-7-5-6-10(11)13/h5,7,11H,2-4,6,8-9H2,1H3
InChIKeyJLMOMTXRDSIYAZ-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.35
Rot. Bonds7

About methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate

methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate (PubChem CID 70606437) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate
PubChem CID70606437
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Namemethyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate
SMILESCOC(=O)CCCCCSC1C=CCC1=O
InChIInChI=1S/C12H18O3S/c1-15-12(14)8-3-2-4-9-16-11-7-5-6-10(11)13/h5,7,11H,2-4,6,8-9H2,1H3
InChIKeyJLMOMTXRDSIYAZ-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate?
The IUPAC name of methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate (CID 70606437) is methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate.
What is the SMILES notation for methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate?
The canonical SMILES for methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate is COC(=O)CCCCCSC1C=CCC1=O.
What is the InChIKey of methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate?
The InChIKey is JLMOMTXRDSIYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-15-12(14)8-3-2-4-9-16-11-7-5-6-10(11)13/h5,7,11H,2-4,6,8-9H2,1H3.
What are the key properties of methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate?
methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate has a molecular weight of 242.34 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate is sourced from PubChem (CID 70606437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).