2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione

C17H12O3S — CID 102099978

IUPAC2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione
SMILESCC1=C(Sc2ccccc2O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12O3S/c1-10-15(19)11-6-2-3-7-12(11)16(20)17(10)21-14-9-5-4-8-13(14)18/h2-9,18H,1H3
InChIKeyOFMZANQLHQZNBV-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.84
Rot. Bonds2

About 2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione

2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione (PubChem CID 102099978) has the molecular formula C17H12O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione
PubChem CID102099978
Molecular FormulaC17H12O3S
Molecular Weight296.35 g/mol
Exact Mass296.05
IUPAC Name2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione
SMILESCC1=C(Sc2ccccc2O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12O3S/c1-10-15(19)11-6-2-3-7-12(11)16(20)17(10)21-14-9-5-4-8-13(14)18/h2-9,18H,1H3
InChIKeyOFMZANQLHQZNBV-UHFFFAOYSA-N
XLogP3.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione (CID 102099978) is 2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione is CC1=C(Sc2ccccc2O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione?
The InChIKey is OFMZANQLHQZNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3S/c1-10-15(19)11-6-2-3-7-12(11)16(20)17(10)21-14-9-5-4-8-13(14)18/h2-9,18H,1H3.
What are the key properties of 2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione?
2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione has a molecular weight of 296.35 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)sulfanyl-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 102099978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).