4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione

C21H22O2S — CID 175975963

IUPAC4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione
SMILESO=C(CCC1CCCC1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H22O2S/c22-20(15-10-16-6-4-5-7-16)21(23)17-11-13-19(14-12-17)24-18-8-2-1-3-9-18/h1-3,8-9,11-14,16H,4-7,10,15H2
InChIKeyWXEAHUJKSRZAAP-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.56
Rot. Bonds7

About 4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione

4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione (PubChem CID 175975963) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione.

Molecular Properties

Compound Name4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione
PubChem CID175975963
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione
SMILESO=C(CCC1CCCC1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H22O2S/c22-20(15-10-16-6-4-5-7-16)21(23)17-11-13-19(14-12-17)24-18-8-2-1-3-9-18/h1-3,8-9,11-14,16H,4-7,10,15H2
InChIKeyWXEAHUJKSRZAAP-UHFFFAOYSA-N
XLogP5.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate
CID 118902042
cyclohexyl-(4-phenylsulfanylphenyl)methanone
CID 141107272
2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
CID 59163537
[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902051
[(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
CID 130271916
methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium
CID 162483928
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
[(Z)-5-cyclohexylpent-2-en-3-yl]benzene
CID 11241663
3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one
CID 94780175
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate
CID 3468043

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione?
The IUPAC name of 4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione (CID 175975963) is 4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione.
What is the SMILES notation for 4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione?
The canonical SMILES for 4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione is O=C(CCC1CCCC1)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione?
The InChIKey is WXEAHUJKSRZAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c22-20(15-10-16-6-4-5-7-16)21(23)17-11-13-19(14-12-17)24-18-8-2-1-3-9-18/h1-3,8-9,11-14,16H,4-7,10,15H2.
What are the key properties of 4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione?
4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione has a molecular weight of 338.47 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione is sourced from PubChem (CID 175975963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).