1-(4-nonylsulfanylphenyl)butan-1-one

C19H30OS — CID 98903878

IUPAC1-(4-nonylsulfanylphenyl)butan-1-one
SMILESCCCCCCCCCSc1ccc(C(=O)CCC)cc1
InChIInChI=1S/C19H30OS/c1-3-5-6-7-8-9-10-16-21-18-14-12-17(13-15-18)19(20)11-4-2/h12-15H,3-11,16H2,1-2H3
InChIKeyVDFQHTAVLHFZCN-UHFFFAOYSA-N
MW306.52 g/mol
LogP6.51
Rot. Bonds12

About 1-(4-nonylsulfanylphenyl)butan-1-one

1-(4-nonylsulfanylphenyl)butan-1-one (PubChem CID 98903878) has the molecular formula C19H30OS and a molecular weight of 306.52 g/mol. Its IUPAC name is 1-(4-nonylsulfanylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(4-nonylsulfanylphenyl)butan-1-one
PubChem CID98903878
Molecular FormulaC19H30OS
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name1-(4-nonylsulfanylphenyl)butan-1-one
SMILESCCCCCCCCCSc1ccc(C(=O)CCC)cc1
InChIInChI=1S/C19H30OS/c1-3-5-6-7-8-9-10-16-21-18-14-12-17(13-15-18)19(20)11-4-2/h12-15H,3-11,16H2,1-2H3
InChIKeyVDFQHTAVLHFZCN-UHFFFAOYSA-N
XLogP6.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 56.51
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-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
CID 82164902
1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
CID 82164674
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
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-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586

Frequently Asked Questions

What is the IUPAC name of 1-(4-nonylsulfanylphenyl)butan-1-one?
The IUPAC name of 1-(4-nonylsulfanylphenyl)butan-1-one (CID 98903878) is 1-(4-nonylsulfanylphenyl)butan-1-one.
What is the SMILES notation for 1-(4-nonylsulfanylphenyl)butan-1-one?
The canonical SMILES for 1-(4-nonylsulfanylphenyl)butan-1-one is CCCCCCCCCSc1ccc(C(=O)CCC)cc1.
What is the InChIKey of 1-(4-nonylsulfanylphenyl)butan-1-one?
The InChIKey is VDFQHTAVLHFZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30OS/c1-3-5-6-7-8-9-10-16-21-18-14-12-17(13-15-18)19(20)11-4-2/h12-15H,3-11,16H2,1-2H3.
What are the key properties of 1-(4-nonylsulfanylphenyl)butan-1-one?
1-(4-nonylsulfanylphenyl)butan-1-one has a molecular weight of 306.52 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nonylsulfanylphenyl)butan-1-one is sourced from PubChem (CID 98903878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).