5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione

C15H16O4S — CID 175116593

IUPAC5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione
SMILESCOc1ccc(OC)c2c1C(=O)C(S)=C(C(C)C)C2=O
InChIInChI=1S/C15H16O4S/c1-7(2)10-13(16)11-8(18-3)5-6-9(19-4)12(11)14(17)15(10)20/h5-7,20H,1-4H3
InChIKeyKGPAJZYOIZMXCV-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.92
Rot. Bonds3

About 5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione

5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione (PubChem CID 175116593) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione
PubChem CID175116593
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione
SMILESCOc1ccc(OC)c2c1C(=O)C(S)=C(C(C)C)C2=O
InChIInChI=1S/C15H16O4S/c1-7(2)10-13(16)11-8(18-3)5-6-9(19-4)12(11)14(17)15(10)20/h5-7,20H,1-4H3
InChIKeyKGPAJZYOIZMXCV-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
2-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 634823
2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione
CID 628531
1,4-dimethoxybenzo[7]annulen-7-one
CID 11042148
1-(dimethylamino)-4-methoxyanthracene-9,10-dione
CID 12750463
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
5,8-dimethoxy-2-(1-methoxy-4-methylpentyl)naphthalene-1,4-dione
CID 10688014
2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 142711894
5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione
CID 123205780
5-(1-hydroxyethyl)-4-methoxy-1-methylanthracene-9,10-dione
CID 143783020
6-fluoro-9-methoxybenzo[g]isoquinoline-5,10-dione
CID 10706275
bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene
CID 139040001

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione?
The IUPAC name of 5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione (CID 175116593) is 5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione is COc1ccc(OC)c2c1C(=O)C(S)=C(C(C)C)C2=O.
What is the InChIKey of 5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione?
The InChIKey is KGPAJZYOIZMXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-7(2)10-13(16)11-8(18-3)5-6-9(19-4)12(11)14(17)15(10)20/h5-7,20H,1-4H3.
What are the key properties of 5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione?
5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione has a molecular weight of 292.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 175116593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).