1-(4-phenyl-2-sulfanylphenyl)octan-1-one

C20H24OS — CID 68572474

IUPAC1-(4-phenyl-2-sulfanylphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc(-c2ccccc2)cc1S
InChIInChI=1S/C20H24OS/c1-2-3-4-5-9-12-19(21)18-14-13-17(15-20(18)22)16-10-7-6-8-11-16/h6-8,10-11,13-15,22H,2-5,9,12H2,1H3
InChIKeyLHSOHZZUPSJVJH-UHFFFAOYSA-N
MW312.48 g/mol
LogP6.19
Rot. Bonds8

About 1-(4-phenyl-2-sulfanylphenyl)octan-1-one

1-(4-phenyl-2-sulfanylphenyl)octan-1-one (PubChem CID 68572474) has the molecular formula C20H24OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-(4-phenyl-2-sulfanylphenyl)octan-1-one.

Molecular Properties

Compound Name1-(4-phenyl-2-sulfanylphenyl)octan-1-one
PubChem CID68572474
Molecular FormulaC20H24OS
Molecular Weight312.48 g/mol
Exact Mass312.15
IUPAC Name1-(4-phenyl-2-sulfanylphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc(-c2ccccc2)cc1S
InChIInChI=1S/C20H24OS/c1-2-3-4-5-9-12-19(21)18-14-13-17(15-20(18)22)16-10-7-6-8-11-16/h6-8,10-11,13-15,22H,2-5,9,12H2,1H3
InChIKeyLHSOHZZUPSJVJH-UHFFFAOYSA-N
XLogP6.19
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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1-(2-phenylquinolin-4-yl)heptan-1-one
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1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-bromo-5-phenylphenyl)butan-1-one
CID 83988643
1,1'-biphenyl;hexadecane
CID 173308514
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
N-(2-hydroxy-5-phenylphenyl)octanamide
CID 155558351
1-(2-aminophenyl)pentadecan-1-one
CID 101449964

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-2-sulfanylphenyl)octan-1-one?
The IUPAC name of 1-(4-phenyl-2-sulfanylphenyl)octan-1-one (CID 68572474) is 1-(4-phenyl-2-sulfanylphenyl)octan-1-one.
What is the SMILES notation for 1-(4-phenyl-2-sulfanylphenyl)octan-1-one?
The canonical SMILES for 1-(4-phenyl-2-sulfanylphenyl)octan-1-one is CCCCCCCC(=O)c1ccc(-c2ccccc2)cc1S.
What is the InChIKey of 1-(4-phenyl-2-sulfanylphenyl)octan-1-one?
The InChIKey is LHSOHZZUPSJVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24OS/c1-2-3-4-5-9-12-19(21)18-14-13-17(15-20(18)22)16-10-7-6-8-11-16/h6-8,10-11,13-15,22H,2-5,9,12H2,1H3.
What are the key properties of 1-(4-phenyl-2-sulfanylphenyl)octan-1-one?
1-(4-phenyl-2-sulfanylphenyl)octan-1-one has a molecular weight of 312.48 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-2-sulfanylphenyl)octan-1-one is sourced from PubChem (CID 68572474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).