2,3-bis(phenylsulfanyl)naphthalene-1,4-dione

C22H14O2S2 — CID 15890879

IUPAC2,3-bis(phenylsulfanyl)naphthalene-1,4-dione
SMILESO=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C22H14O2S2/c23-19-17-13-7-8-14-18(17)20(24)22(26-16-11-5-2-6-12-16)21(19)25-15-9-3-1-4-10-15/h1-14H
InChIKeyPQODPQJETIQPII-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.86
Rot. Bonds4

About 2,3-bis(phenylsulfanyl)naphthalene-1,4-dione

2,3-bis(phenylsulfanyl)naphthalene-1,4-dione (PubChem CID 15890879) has the molecular formula C22H14O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2,3-bis(phenylsulfanyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(phenylsulfanyl)naphthalene-1,4-dione
PubChem CID15890879
Molecular FormulaC22H14O2S2
Molecular Weight374.49 g/mol
Exact Mass374.04
IUPAC Name2,3-bis(phenylsulfanyl)naphthalene-1,4-dione
SMILESO=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C22H14O2S2/c23-19-17-13-7-8-14-18(17)20(24)22(26-16-11-5-2-6-12-16)21(19)25-15-9-3-1-4-10-15/h1-14H
InChIKeyPQODPQJETIQPII-UHFFFAOYSA-N
XLogP5.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
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 2,3-bis(phenylsulfanyl)naphthalene-1,4-dione?
The IUPAC name of 2,3-bis(phenylsulfanyl)naphthalene-1,4-dione (CID 15890879) is 2,3-bis(phenylsulfanyl)naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis(phenylsulfanyl)naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis(phenylsulfanyl)naphthalene-1,4-dione is O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2,3-bis(phenylsulfanyl)naphthalene-1,4-dione?
The InChIKey is PQODPQJETIQPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O2S2/c23-19-17-13-7-8-14-18(17)20(24)22(26-16-11-5-2-6-12-16)21(19)25-15-9-3-1-4-10-15/h1-14H.
What are the key properties of 2,3-bis(phenylsulfanyl)naphthalene-1,4-dione?
2,3-bis(phenylsulfanyl)naphthalene-1,4-dione has a molecular weight of 374.49 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(phenylsulfanyl)naphthalene-1,4-dione is sourced from PubChem (CID 15890879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).