1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone

C15H21ClO2S — CID 82051274

IUPAC1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C15H21ClO2S/c1-4-7-19-10-14(17)13-8-12(16)5-6-15(13)18-9-11(2)3/h5-6,8,11H,4,7,9-10H2,1-3H3
InChIKeyNUQNGWAVDWLPHG-UHFFFAOYSA-N
MW300.85 g/mol
LogP4.70
Rot. Bonds8

About 1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone

1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone (PubChem CID 82051274) has the molecular formula C15H21ClO2S and a molecular weight of 300.85 g/mol. Its IUPAC name is 1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone
PubChem CID82051274
Molecular FormulaC15H21ClO2S
Molecular Weight300.85 g/mol
Exact Mass300.10
IUPAC Name1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C15H21ClO2S/c1-4-7-19-10-14(17)13-8-12(16)5-6-15(13)18-9-11(2)3/h5-6,8,11H,4,7,9-10H2,1-3H3
InChIKeyNUQNGWAVDWLPHG-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 54.70
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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Related Compounds

1-[5-chloro-2-(2-methylpropoxy)phenyl]-3-(diethylamino)propan-1-one
CID 82051260
[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
CID 51059993
1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone
CID 82053513
5-chloro-2-(2-methylpropoxy)phenol
CID 59319916
1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone
CID 82052022
1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone
CID 82052126
5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
CID 114200018
1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one
CID 82051215
1-[5-chloro-2-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115646908
1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone
CID 115650917
5-chloro-2-propoxybenzoyl chloride
CID 12863236
1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole
CID 3007540

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone?
The IUPAC name of 1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone (CID 82051274) is 1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone.
What is the SMILES notation for 1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone?
The canonical SMILES for 1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone is CCCSCC(=O)c1cc(Cl)ccc1OCC(C)C.
What is the InChIKey of 1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone?
The InChIKey is NUQNGWAVDWLPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2S/c1-4-7-19-10-14(17)13-8-12(16)5-6-15(13)18-9-11(2)3/h5-6,8,11H,4,7,9-10H2,1-3H3.
What are the key properties of 1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone?
1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone has a molecular weight of 300.85 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone is sourced from PubChem (CID 82051274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).