2-(3-ethylsulfanylpropyl)cyclohexan-1-one

C11H20OS — CID 12668629

IUPAC2-(3-ethylsulfanylpropyl)cyclohexan-1-one
SMILESCCSCCCC1CCCCC1=O
InChIInChI=1S/C11H20OS/c1-2-13-9-5-7-10-6-3-4-8-11(10)12/h10H,2-9H2,1H3
InChIKeyLIMITGUPJLFGLR-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.28
Rot. Bonds5

About 2-(3-ethylsulfanylpropyl)cyclohexan-1-one

2-(3-ethylsulfanylpropyl)cyclohexan-1-one (PubChem CID 12668629) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropyl)cyclohexan-1-one
PubChem CID12668629
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name2-(3-ethylsulfanylpropyl)cyclohexan-1-one
SMILESCCSCCCC1CCCCC1=O
InChIInChI=1S/C11H20OS/c1-2-13-9-5-7-10-6-3-4-8-11(10)12/h10H,2-9H2,1H3
InChIKeyLIMITGUPJLFGLR-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-ethylsulfanylpropyl)cyclohexan-1-one?
The IUPAC name of 2-(3-ethylsulfanylpropyl)cyclohexan-1-one (CID 12668629) is 2-(3-ethylsulfanylpropyl)cyclohexan-1-one.
What is the SMILES notation for 2-(3-ethylsulfanylpropyl)cyclohexan-1-one?
The canonical SMILES for 2-(3-ethylsulfanylpropyl)cyclohexan-1-one is CCSCCCC1CCCCC1=O.
What is the InChIKey of 2-(3-ethylsulfanylpropyl)cyclohexan-1-one?
The InChIKey is LIMITGUPJLFGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-2-13-9-5-7-10-6-3-4-8-11(10)12/h10H,2-9H2,1H3.
What are the key properties of 2-(3-ethylsulfanylpropyl)cyclohexan-1-one?
2-(3-ethylsulfanylpropyl)cyclohexan-1-one has a molecular weight of 200.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropyl)cyclohexan-1-one is sourced from PubChem (CID 12668629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).