2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione

C14H14O4S — CID 57410783

IUPAC2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCSC1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C14H14O4S/c1-4-19-11-7-8(15)12-9(17-2)5-6-10(18-3)13(12)14(11)16/h5-7H,4H2,1-3H3
InChIKeyRHIWARQBGGGZKA-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.72
Rot. Bonds4

About 2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione

2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 57410783) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID57410783
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCSC1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C14H14O4S/c1-4-19-11-7-8(15)12-9(17-2)5-6-10(18-3)13(12)14(11)16/h5-7H,4H2,1-3H3
InChIKeyRHIWARQBGGGZKA-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 142691059
2-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 634823
2-(ethylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 67425404
5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione
CID 10636032
5,8-dimethoxy-2-[2-(methylamino)ethylamino]naphthalene-1,4-dione
CID 142711879
2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10496652
2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 72547559
2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione
CID 69187139
5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione
CID 58055871
2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione
CID 142711941
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 10838655

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione (CID 57410783) is 2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione is CCSC1=CC(=O)c2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of 2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is RHIWARQBGGGZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-4-19-11-7-8(15)12-9(17-2)5-6-10(18-3)13(12)14(11)16/h5-7H,4H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione?
2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 278.33 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 57410783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).