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

C24H18O4S2 — CID 42600204

IUPAC2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione
SMILESCOc1cccc(SC2=C(Sc3cccc(OC)c3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H18O4S2/c1-27-15-7-5-9-17(13-15)29-23-21(25)19-11-3-4-12-20(19)22(26)24(23)30-18-10-6-8-16(14-18)28-2/h3-14H,1-2H3
InChIKeyADQDMFBIHUXFLT-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.88
Rot. Bonds6

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

2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione (PubChem CID 42600204) has the molecular formula C24H18O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione
PubChem CID42600204
Molecular FormulaC24H18O4S2
Molecular Weight434.54 g/mol
Exact Mass434.06
IUPAC Name2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione
SMILESCOc1cccc(SC2=C(Sc3cccc(OC)c3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H18O4S2/c1-27-15-7-5-9-17(13-15)29-23-21(25)19-11-3-4-12-20(19)22(26)24(23)30-18-10-6-8-16(14-18)28-2/h3-14H,1-2H3
InChIKeyADQDMFBIHUXFLT-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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Related Compounds

2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
1-(4-Methoxyphenyl)-2-((3-methoxyphenyl)thio) ethanone
CID 10108176
4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-
CID 100774
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
3-(4-Methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11727777
3-(4-Methoxyphenyl)-1-(4-methoxyphenyl)-3-phenylsulphanylpropan-1-one
CID 53494870
4-Hydroxy-3-[(4-methoxyphenyl)sulfanylmethyl]naphthalene-1,2-dione
CID 71569074
4-(4-Methoxyphenyl)sulfanylnaphthalene-1,2-dione
CID 85724049
5-(4-Methoxyphenyl)sulfanylnaphthalene-1,4-dione
CID 139193424
5-Methoxy-2-phenylthiochromen-4-one
CID 339167

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione?
The IUPAC name of 2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione (CID 42600204) is 2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione is COc1cccc(SC2=C(Sc3cccc(OC)c3)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione?
The InChIKey is ADQDMFBIHUXFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4S2/c1-27-15-7-5-9-17(13-15)29-23-21(25)19-11-3-4-12-20(19)22(26)24(23)30-18-10-6-8-16(14-18)28-2/h3-14H,1-2H3.
What are the key properties of 2,3-bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione?
2,3-bis[(3-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[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione is sourced from PubChem (CID 42600204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).