1-[4-(4-octylsulfanylphenyl)phenyl]ethanone

C22H28OS — CID 70461281

IUPAC1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
SMILESCCCCCCCCSc1ccc(-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H28OS/c1-3-4-5-6-7-8-17-24-22-15-13-21(14-16-22)20-11-9-19(10-12-20)18(2)23/h9-16H,3-8,17H2,1-2H3
InChIKeyKKGZGKJNEWPFBD-UHFFFAOYSA-N
MW340.53 g/mol
LogP7.01
Rot. Bonds10

About 1-[4-(4-octylsulfanylphenyl)phenyl]ethanone

1-[4-(4-octylsulfanylphenyl)phenyl]ethanone (PubChem CID 70461281) has the molecular formula C22H28OS and a molecular weight of 340.53 g/mol. Its IUPAC name is 1-[4-(4-octylsulfanylphenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
PubChem CID70461281
Molecular FormulaC22H28OS
Molecular Weight340.53 g/mol
Exact Mass340.19
IUPAC Name1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
SMILESCCCCCCCCSc1ccc(-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H28OS/c1-3-4-5-6-7-8-17-24-22-15-13-21(14-16-22)20-11-9-19(10-12-20)18(2)23/h9-16H,3-8,17H2,1-2H3
InChIKeyKKGZGKJNEWPFBD-UHFFFAOYSA-N
XLogP7.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 57.01
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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Related Compounds

1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
CID 173395530
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
4-(4-pentylsulfanylphenyl)benzenethiol
CID 70387288
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
CID 82164902
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-octylsulfanylphenyl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-octylsulfanylphenyl)phenyl]ethanone (CID 70461281) is 1-[4-(4-octylsulfanylphenyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-octylsulfanylphenyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-octylsulfanylphenyl)phenyl]ethanone is CCCCCCCCSc1ccc(-c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-(4-octylsulfanylphenyl)phenyl]ethanone?
The InChIKey is KKGZGKJNEWPFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28OS/c1-3-4-5-6-7-8-17-24-22-15-13-21(14-16-22)20-11-9-19(10-12-20)18(2)23/h9-16H,3-8,17H2,1-2H3.
What are the key properties of 1-[4-(4-octylsulfanylphenyl)phenyl]ethanone?
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone has a molecular weight of 340.53 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-octylsulfanylphenyl)phenyl]ethanone is sourced from PubChem (CID 70461281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).