2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one

C17H24OS — CID 113473878

IUPAC2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one
SMILESCCSCCCC1CC(c2ccccc2)CCC1=O
InChIInChI=1S/C17H24OS/c1-2-19-12-6-9-16-13-15(10-11-17(16)18)14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3
InChIKeyCYTNYHBLCLQXKW-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.67
Rot. Bonds6

About 2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one

2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one (PubChem CID 113473878) has the molecular formula C17H24OS and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one
PubChem CID113473878
Molecular FormulaC17H24OS
Molecular Weight276.45 g/mol
Exact Mass276.15
IUPAC Name2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one
SMILESCCSCCCC1CC(c2ccccc2)CCC1=O
InChIInChI=1S/C17H24OS/c1-2-19-12-6-9-16-13-15(10-11-17(16)18)14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3
InChIKeyCYTNYHBLCLQXKW-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.67
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)-4-phenylcyclohexan-1-one?
The IUPAC name of 2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one (CID 113473878) is 2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one.
What is the SMILES notation for 2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one?
The canonical SMILES for 2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one is CCSCCCC1CC(c2ccccc2)CCC1=O.
What is the InChIKey of 2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one?
The InChIKey is CYTNYHBLCLQXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24OS/c1-2-19-12-6-9-16-13-15(10-11-17(16)18)14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3.
What are the key properties of 2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one?
2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one has a molecular weight of 276.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropyl)-4-phenylcyclohexan-1-one is sourced from PubChem (CID 113473878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).