1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone

C13H17ClO2S — CID 115650917

IUPAC1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone
SMILESCCSCCCOc1ccc(Cl)cc1C(C)=O
InChIInChI=1S/C13H17ClO2S/c1-3-17-8-4-7-16-13-6-5-11(14)9-12(13)10(2)15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyVBQIZOUTOLQYLV-UHFFFAOYSA-N
MW272.80 g/mol
LogP4.06
Rot. Bonds7

About 1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone

1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone (PubChem CID 115650917) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone
PubChem CID115650917
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone
SMILESCCSCCCOc1ccc(Cl)cc1C(C)=O
InChIInChI=1S/C13H17ClO2S/c1-3-17-8-4-7-16-13-6-5-11(14)9-12(13)10(2)15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyVBQIZOUTOLQYLV-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 54.06
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-ethylsulfanylethoxy)phenyl]ethanone
CID 115646908
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone
CID 62073727
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
CID 65255690
1-[5-chloro-2-(2-hydroxy-2-methylpropoxy)phenyl]ethanone
CID 62072537
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone
CID 66046437
3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
CID 79623384
5-chloro-2-propoxybenzoyl chloride
CID 12863236
2-(2-acetyl-4-chlorophenoxy)-N-ethyl-N-methylacetamide
CID 60758125
2-(2-acetyl-4-chlorophenoxy)-N-[(2R)-butan-2-yl]acetamide
CID 7167702
2-butoxy-5-chlorobenzohydrazide
CID 54795706
1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone
CID 103066099

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone (CID 115650917) is 1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone is CCSCCCOc1ccc(Cl)cc1C(C)=O.
What is the InChIKey of 1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone?
The InChIKey is VBQIZOUTOLQYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-3-17-8-4-7-16-13-6-5-11(14)9-12(13)10(2)15/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone?
1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone has a molecular weight of 272.80 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone is sourced from PubChem (CID 115650917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).