4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione

C18H14O3S — CID 71569079

IUPAC4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione
SMILESCc1ccccc1SCC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C18H14O3S/c1-11-6-2-5-9-15(11)22-10-14-16(19)12-7-3-4-8-13(12)17(20)18(14)21/h2-9,19H,10H2,1H3
InChIKeyVAGHEGJCHGJDOT-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.82
Rot. Bonds3

About 4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione

4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione (PubChem CID 71569079) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione
PubChem CID71569079
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione
SMILESCc1ccccc1SCC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C18H14O3S/c1-11-6-2-5-9-15(11)22-10-14-16(19)12-7-3-4-8-13(12)17(20)18(14)21/h2-9,19H,10H2,1H3
InChIKeyVAGHEGJCHGJDOT-UHFFFAOYSA-N
XLogP3.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.82
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-Benzyl-4-hydroxynaphthalene-1,2-dione
CID 263529
2-(Benzylsulfanyl)benzoic acid
CID 264182
2-[(Phenylsulfinyl)methyl]benzoic acid
CID 2824907
2-Hydroxy-3-phenyl-1,4-naphthoquinone
CID 265893
8-((1-Carboxyethyl)thio)-1-naphthoic acid
CID 2946575
2-Hydroxy-3-(4-methylphenyl)naphthoquinone
CID 869160
2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione
CID 122182543
2-Hydroxy-3-phenylsulfanyl-naphthalene-1,4-dione
CID 268014
2-[2-(4-Methylphenyl)-2-oxoethyl]sulfanylbenzoic acid
CID 2858262
4-(1-Benzothiophen-2-yl)-4-hydroxynaphthalen-1-one
CID 9857243
Benzoic acid, 2-((2,3-dimethylphenyl)thio)-
CID 42854
2-{[(2E)-3-phenylprop-2-en-1-yl]thio}benzoic acid
CID 2131574

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione (CID 71569079) is 4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione is Cc1ccccc1SCC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione?
The InChIKey is VAGHEGJCHGJDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c1-11-6-2-5-9-15(11)22-10-14-16(19)12-7-3-4-8-13(12)17(20)18(14)21/h2-9,19H,10H2,1H3.
What are the key properties of 4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione?
4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione has a molecular weight of 310.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione is sourced from PubChem (CID 71569079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).