2-pentylsulfanyl-1-(4-phenylphenyl)ethanone

C19H22OS — CID 129028325

IUPAC2-pentylsulfanyl-1-(4-phenylphenyl)ethanone
SMILESCCCCCSCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H22OS/c1-2-3-7-14-21-15-19(20)18-12-10-17(11-13-18)16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14-15H2,1H3
InChIKeyAQMAOKMDRLALOA-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.46
Rot. Bonds8

About 2-pentylsulfanyl-1-(4-phenylphenyl)ethanone

2-pentylsulfanyl-1-(4-phenylphenyl)ethanone (PubChem CID 129028325) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-pentylsulfanyl-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-pentylsulfanyl-1-(4-phenylphenyl)ethanone
PubChem CID129028325
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name2-pentylsulfanyl-1-(4-phenylphenyl)ethanone
SMILESCCCCCSCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H22OS/c1-2-3-7-14-21-15-19(20)18-12-10-17(11-13-18)16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14-15H2,1H3
InChIKeyAQMAOKMDRLALOA-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.46
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-bromophenyl)-2-pentylsulfanylethanone
CID 107752481
1-(4-methoxyphenyl)-2-pentylsulfanylethanone
CID 107752497
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
2-ethylsulfanyl-1-phenylethanone
CID 2776060
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile
CID 82531764
N-[4-(2-butylsulfanylacetyl)phenyl]acetamide
CID 71201159
2-[3-(diethylamino)propylsulfanyl]-1-phenylethanone
CID 59233394
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
2-ethylsulfanyl-1-(4-hexylphenyl)ethanone
CID 82050314
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-N-phenylacetamide
CID 9145917
1-(3-nitrophenyl)-2-pentylsulfanylethanone
CID 107752547
1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone
CID 43802078

Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfanyl-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-pentylsulfanyl-1-(4-phenylphenyl)ethanone (CID 129028325) is 2-pentylsulfanyl-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-pentylsulfanyl-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-pentylsulfanyl-1-(4-phenylphenyl)ethanone is CCCCCSCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-pentylsulfanyl-1-(4-phenylphenyl)ethanone?
The InChIKey is AQMAOKMDRLALOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22OS/c1-2-3-7-14-21-15-19(20)18-12-10-17(11-13-18)16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14-15H2,1H3.
What are the key properties of 2-pentylsulfanyl-1-(4-phenylphenyl)ethanone?
2-pentylsulfanyl-1-(4-phenylphenyl)ethanone has a molecular weight of 298.45 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfanyl-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 129028325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).