5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione

C16H16O5S — CID 58055871

IUPAC5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione
SMILESC=S(CC(C)=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C16H16O5S/c1-9(17)8-22(4)13-7-10(18)14-11(20-2)5-6-12(21-3)15(14)16(13)19/h5-7H,4,8H2,1-3H3
InChIKeyYPXFDOWFPDGRAO-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.26
Rot. Bonds5

About 5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione

5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione (PubChem CID 58055871) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione
PubChem CID58055871
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione
SMILESC=S(CC(C)=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C16H16O5S/c1-9(17)8-22(4)13-7-10(18)14-11(20-2)5-6-12(21-3)15(14)16(13)19/h5-7H,4,8H2,1-3H3
InChIKeyYPXFDOWFPDGRAO-UHFFFAOYSA-N
XLogP2.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione
CID 69187139
2-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 634823
5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione
CID 10636032
2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10496652
2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 57410783
2-(ethylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 67425404
2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 142711894
5,8-dimethoxy-2-[2-(methylamino)ethylamino]naphthalene-1,4-dione
CID 142711879
2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 72547559
2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 142691059
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione
CID 142711941

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione?
The IUPAC name of 5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione (CID 58055871) is 5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione.
What is the SMILES notation for 5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione?
The canonical SMILES for 5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione is C=S(CC(C)=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of 5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione?
The InChIKey is YPXFDOWFPDGRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-9(17)8-22(4)13-7-10(18)14-11(20-2)5-6-12(21-3)15(14)16(13)19/h5-7H,4,8H2,1-3H3.
What are the key properties of 5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione?
5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione has a molecular weight of 320.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione is sourced from PubChem (CID 58055871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).