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

C18H14O3S2 — CID 71569075

IUPAC4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione
SMILESCSc1ccc(SCC2=C(O)c3ccccc3C(=O)C2=O)cc1
InChIInChI=1S/C18H14O3S2/c1-22-11-6-8-12(9-7-11)23-10-15-16(19)13-4-2-3-5-14(13)17(20)18(15)21/h2-9,19H,10H2,1H3
InChIKeyLHXKWKHPXVHXIK-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.24
Rot. Bonds4

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

4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione (PubChem CID 71569075) has the molecular formula C18H14O3S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione
PubChem CID71569075
Molecular FormulaC18H14O3S2
Molecular Weight342.44 g/mol
Exact Mass342.04
IUPAC Name4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione
SMILESCSc1ccc(SCC2=C(O)c3ccccc3C(=O)C2=O)cc1
InChIInChI=1S/C18H14O3S2/c1-22-11-6-8-12(9-7-11)23-10-15-16(19)13-4-2-3-5-14(13)17(20)18(15)21/h2-9,19H,10H2,1H3
InChIKeyLHXKWKHPXVHXIK-UHFFFAOYSA-N
XLogP4.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione (CID 71569075) is 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione is CSc1ccc(SCC2=C(O)c3ccccc3C(=O)C2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione?
The InChIKey is LHXKWKHPXVHXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S2/c1-22-11-6-8-12(9-7-11)23-10-15-16(19)13-4-2-3-5-14(13)17(20)18(15)21/h2-9,19H,10H2,1H3.
What are the key properties of 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione?
4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione has a molecular weight of 342.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione is sourced from PubChem (CID 71569075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).