2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione

C24H18O4S2 — CID 11532151

IUPAC2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione
SMILESCOc1ccc(SC2=C(Sc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18O4S2/c1-27-15-7-11-17(12-8-15)29-23-21(25)19-5-3-4-6-20(19)22(26)24(23)30-18-13-9-16(28-2)10-14-18/h3-14H,1-2H3
InChIKeyQMQKTJBMOPHURH-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.88
Rot. Bonds6

About 2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione

2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione (PubChem CID 11532151) has the molecular formula C24H18O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione
PubChem CID11532151
Molecular FormulaC24H18O4S2
Molecular Weight434.54 g/mol
Exact Mass434.06
IUPAC Name2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione
SMILESCOc1ccc(SC2=C(Sc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18O4S2/c1-27-15-7-11-17(12-8-15)29-23-21(25)19-5-3-4-6-20(19)22(26)24(23)30-18-13-9-16(28-2)10-14-18/h3-14H,1-2H3
InChIKeyQMQKTJBMOPHURH-UHFFFAOYSA-N
XLogP5.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione?
The IUPAC name of 2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione (CID 11532151) is 2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione is COc1ccc(SC2=C(Sc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione?
The InChIKey is QMQKTJBMOPHURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4S2/c1-27-15-7-11-17(12-8-15)29-23-21(25)19-5-3-4-6-20(19)22(26)24(23)30-18-13-9-16(28-2)10-14-18/h3-14H,1-2H3.
What are the key properties of 2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione?
2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione has a molecular weight of 434.54 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-methoxyphenyl)sulfanyl]naphthalene-1,4-dione is sourced from PubChem (CID 11532151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).