4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione

C20H18O3S — CID 71569395

IUPAC4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione
SMILESCCCSC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1
InChIInChI=1S/C20H18O3S/c1-2-12-24-20(13-8-4-3-5-9-13)16-17(21)14-10-6-7-11-15(14)18(22)19(16)23/h3-11,20-21H,2,12H2,1H3
InChIKeyQSWISMZFPBFQIE-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.61
Rot. Bonds5

About 4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione

4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione (PubChem CID 71569395) has the molecular formula C20H18O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione
PubChem CID71569395
Molecular FormulaC20H18O3S
Molecular Weight338.43 g/mol
Exact Mass338.10
IUPAC Name4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione
SMILESCCCSC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1
InChIInChI=1S/C20H18O3S/c1-2-12-24-20(13-8-4-3-5-9-13)16-17(21)14-10-6-7-11-15(14)18(22)19(16)23/h3-11,20-21H,2,12H2,1H3
InChIKeyQSWISMZFPBFQIE-UHFFFAOYSA-N
XLogP4.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione
CID 154366158
3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one
CID 6923032
4-hydroxy-3-[1-(methylamino)dodecyl]naphthalene-1,2-dione
CID 14672774
3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione
CID 67876140
3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione
CID 71334548
3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 101475360
[2-bromoethylsulfanyl(phenyl)methyl]benzene
CID 90389506
1-butylsulfanyl-4-hydroxyanthracene-9,10-dione
CID 18970642
3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 71569551
4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
CID 102395758
3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione
CID 53391609
N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide
CID 2879005

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione (CID 71569395) is 4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione is CCCSC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione?
The InChIKey is QSWISMZFPBFQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S/c1-2-12-24-20(13-8-4-3-5-9-13)16-17(21)14-10-6-7-11-15(14)18(22)19(16)23/h3-11,20-21H,2,12H2,1H3.
What are the key properties of 4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione?
4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione has a molecular weight of 338.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione is sourced from PubChem (CID 71569395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).