3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one

C13H20O2S2 — CID 86040868

IUPAC3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one
SMILESO=C1CCC(SCCCSC2CCC(=O)C2)C1
InChIInChI=1S/C13H20O2S2/c14-10-2-4-12(8-10)16-6-1-7-17-13-5-3-11(15)9-13/h12-13H,1-9H2
InChIKeyZXVZXNQIOLTKSH-UHFFFAOYSA-N
MW272.43 g/mol
LogP3.09
Rot. Bonds6

About 3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one

3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one (PubChem CID 86040868) has the molecular formula C13H20O2S2 and a molecular weight of 272.43 g/mol. Its IUPAC name is 3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one
PubChem CID86040868
Molecular FormulaC13H20O2S2
Molecular Weight272.43 g/mol
Exact Mass272.09
IUPAC Name3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one
SMILESO=C1CCC(SCCCSC2CCC(=O)C2)C1
InChIInChI=1S/C13H20O2S2/c14-10-2-4-12(8-10)16-6-1-7-17-13-5-3-11(15)9-13/h12-13H,1-9H2
InChIKeyZXVZXNQIOLTKSH-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one?
The IUPAC name of 3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one (CID 86040868) is 3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one.
What is the SMILES notation for 3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one?
The canonical SMILES for 3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one is O=C1CCC(SCCCSC2CCC(=O)C2)C1.
What is the InChIKey of 3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one?
The InChIKey is ZXVZXNQIOLTKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S2/c14-10-2-4-12(8-10)16-6-1-7-17-13-5-3-11(15)9-13/h12-13H,1-9H2.
What are the key properties of 3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one?
3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one has a molecular weight of 272.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one is sourced from PubChem (CID 86040868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).