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

C17H12O4S — CID 71569077

IUPAC4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1CSc1ccc(O)cc1
InChIInChI=1S/C17H12O4S/c18-10-5-7-11(8-6-10)22-9-14-15(19)12-3-1-2-4-13(12)16(20)17(14)21/h1-8,18-19H,9H2
InChIKeyGZAUEWJUVJLRNO-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.22
Rot. Bonds3

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

4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione (PubChem CID 71569077) has the molecular formula C17H12O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione
PubChem CID71569077
Molecular FormulaC17H12O4S
Molecular Weight312.35 g/mol
Exact Mass312.05
IUPAC Name4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1CSc1ccc(O)cc1
InChIInChI=1S/C17H12O4S/c18-10-5-7-11(8-6-10)22-9-14-15(19)12-3-1-2-4-13(12)16(20)17(14)21/h1-8,18-19H,9H2
InChIKeyGZAUEWJUVJLRNO-UHFFFAOYSA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
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-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione (CID 71569077) is 4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1CSc1ccc(O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione?
The InChIKey is GZAUEWJUVJLRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4S/c18-10-5-7-11(8-6-10)22-9-14-15(19)12-3-1-2-4-13(12)16(20)17(14)21/h1-8,18-19H,9H2.
What are the key properties of 4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione?
4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione has a molecular weight of 312.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione is sourced from PubChem (CID 71569077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).