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

C24H18O3S — CID 71569392

IUPAC4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione
SMILESCc1ccccc1SC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1
InChIInChI=1S/C24H18O3S/c1-15-9-5-8-14-19(15)28-24(16-10-3-2-4-11-16)20-21(25)17-12-6-7-13-18(17)22(26)23(20)27/h2-14,24-25H,1H3
InChIKeySMVDAIIUNWDANS-UHFFFAOYSA-N
MW386.47 g/mol
LogP5.56
Rot. Bonds4

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

4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione (PubChem CID 71569392) has the molecular formula C24H18O3S and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione
PubChem CID71569392
Molecular FormulaC24H18O3S
Molecular Weight386.47 g/mol
Exact Mass386.10
IUPAC Name4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione
SMILESCc1ccccc1SC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1
InChIInChI=1S/C24H18O3S/c1-15-9-5-8-14-19(15)28-24(16-10-3-2-4-11-16)20-21(25)17-12-6-7-13-18(17)22(26)23(20)27/h2-14,24-25H,1H3
InChIKeySMVDAIIUNWDANS-UHFFFAOYSA-N
XLogP5.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione (CID 71569392) is 4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione is Cc1ccccc1SC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione?
The InChIKey is SMVDAIIUNWDANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O3S/c1-15-9-5-8-14-19(15)28-24(16-10-3-2-4-11-16)20-21(25)17-12-6-7-13-18(17)22(26)23(20)27/h2-14,24-25H,1H3.
What are the key properties of 4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione?
4-hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione has a molecular weight of 386.47 g/mol, XLogP of 5.56, 4 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)sulfanyl-phenylmethyl]naphthalene-1,2-dione is sourced from PubChem (CID 71569392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).