3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione

C12H10O3S — CID 154366158

IUPAC3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione
SMILESCCSC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C12H10O3S/c1-2-16-12-10(14)8-6-4-3-5-7(8)9(13)11(12)15/h3-6,14H,2H2,1H3
InChIKeyGVIVCZMZADEJGZ-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.43
Rot. Bonds2

About 3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione

3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione (PubChem CID 154366158) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione
PubChem CID154366158
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Name3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione
SMILESCCSC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C12H10O3S/c1-2-16-12-10(14)8-6-4-3-5-7(8)9(13)11(12)15/h3-6,14H,2H2,1H3
InChIKeyGVIVCZMZADEJGZ-UHFFFAOYSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.43
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

2-chloro-3-ethylsulfanylnaphthalene-1,4-dione
CID 2728933
4-hydroxy-3-[phenyl(propylsulfanyl)methyl]naphthalene-1,2-dione
CID 71569395
3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione
CID 71334548
anthracene-9,10-dione;propane
CID 162068050
4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione
CID 71569079
2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one
CID 137036855
4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione
CID 71569075
N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide
CID 2879005
tris(fluoren-9-one);methane;methanol;propane
CID 158940113
phenanthrene-9,10-dione
CID 6763
3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione
CID 6091191
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione (CID 154366158) is 3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione is CCSC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione?
The InChIKey is GVIVCZMZADEJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c1-2-16-12-10(14)8-6-4-3-5-7(8)9(13)11(12)15/h3-6,14H,2H2,1H3.
What are the key properties of 3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione?
3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione has a molecular weight of 234.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 154366158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).