2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one

C11H20O2S — CID 79573564

IUPAC2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one
SMILESCOCCCSCCC1CCCC1=O
InChIInChI=1S/C11H20O2S/c1-13-7-3-8-14-9-6-10-4-2-5-11(10)12/h10H,2-9H2,1H3
InChIKeyJZKDQPYAZSQJSH-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.52
Rot. Bonds7

About 2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one

2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one (PubChem CID 79573564) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one
PubChem CID79573564
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one
SMILESCOCCCSCCC1CCCC1=O
InChIInChI=1S/C11H20O2S/c1-13-7-3-8-14-9-6-10-4-2-5-11(10)12/h10H,2-9H2,1H3
InChIKeyJZKDQPYAZSQJSH-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.52
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 2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one?
The IUPAC name of 2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one (CID 79573564) is 2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one.
What is the SMILES notation for 2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one?
The canonical SMILES for 2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one is COCCCSCCC1CCCC1=O.
What is the InChIKey of 2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one?
The InChIKey is JZKDQPYAZSQJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-13-7-3-8-14-9-6-10-4-2-5-11(10)12/h10H,2-9H2,1H3.
What are the key properties of 2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one?
2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one has a molecular weight of 216.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one is sourced from PubChem (CID 79573564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).