bis(4-but-3-enylsulfanylphenyl)methanone

C21H22OS2 — CID 176793192

IUPACbis(4-but-3-enylsulfanylphenyl)methanone
SMILESC=CCCSc1ccc(C(=O)c2ccc(SCCC=C)cc2)cc1
InChIInChI=1S/C21H22OS2/c1-3-5-15-23-19-11-7-17(8-12-19)21(22)18-9-13-20(14-10-18)24-16-6-4-2/h3-4,7-14H,1-2,5-6,15-16H2
InChIKeyHFXSVBDZJVQLOS-UHFFFAOYSA-N
MW354.54 g/mol
LogP6.25
Rot. Bonds10

About bis(4-but-3-enylsulfanylphenyl)methanone

bis(4-but-3-enylsulfanylphenyl)methanone (PubChem CID 176793192) has the molecular formula C21H22OS2 and a molecular weight of 354.54 g/mol. Its IUPAC name is bis(4-but-3-enylsulfanylphenyl)methanone.

Molecular Properties

Compound Namebis(4-but-3-enylsulfanylphenyl)methanone
PubChem CID176793192
Molecular FormulaC21H22OS2
Molecular Weight354.54 g/mol
Exact Mass354.11
IUPAC Namebis(4-but-3-enylsulfanylphenyl)methanone
SMILESC=CCCSc1ccc(C(=O)c2ccc(SCCC=C)cc2)cc1
InChIInChI=1S/C21H22OS2/c1-3-5-15-23-19-11-7-17(8-12-19)21(22)18-9-13-20(14-10-18)24-16-6-4-2/h3-4,7-14H,1-2,5-6,15-16H2
InChIKeyHFXSVBDZJVQLOS-UHFFFAOYSA-N
XLogP6.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Isopropylthioxanthone
CID 79633
Thioxanthone
CID 10295
1-Phenyl-2-(phenylsulphonyl)ethan-1-one
CID 76949
Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
Mls000756557
CID 312601
2-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one
CID 97654
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
2-Phenyl-4H-1-benzothiopyran-4-one
CID 69914
2,4-Diethylthioxanthone
CID 122825
2-(Phenylsulfonyl)-1-p-tolylethanone
CID 15627039
2-Benzoylthiophene
CID 67262
1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167

Frequently Asked Questions

What is the IUPAC name of bis(4-but-3-enylsulfanylphenyl)methanone?
The IUPAC name of bis(4-but-3-enylsulfanylphenyl)methanone (CID 176793192) is bis(4-but-3-enylsulfanylphenyl)methanone.
What is the SMILES notation for bis(4-but-3-enylsulfanylphenyl)methanone?
The canonical SMILES for bis(4-but-3-enylsulfanylphenyl)methanone is C=CCCSc1ccc(C(=O)c2ccc(SCCC=C)cc2)cc1.
What is the InChIKey of bis(4-but-3-enylsulfanylphenyl)methanone?
The InChIKey is HFXSVBDZJVQLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22OS2/c1-3-5-15-23-19-11-7-17(8-12-19)21(22)18-9-13-20(14-10-18)24-16-6-4-2/h3-4,7-14H,1-2,5-6,15-16H2.
What are the key properties of bis(4-but-3-enylsulfanylphenyl)methanone?
bis(4-but-3-enylsulfanylphenyl)methanone has a molecular weight of 354.54 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-but-3-enylsulfanylphenyl)methanone is sourced from PubChem (CID 176793192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).