2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione

C15H16O5S — CID 142711894

IUPAC2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCOc1ccc(OC)c2c1C(=O)C=C(SCC(C)O)C2=O
InChIInChI=1S/C15H16O5S/c1-8(16)7-21-12-6-9(17)13-10(19-2)4-5-11(20-3)14(13)15(12)18/h4-6,8,16H,7H2,1-3H3
InChIKeyXLNWJIHGCGKHDF-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.08
Rot. Bonds5

About 2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione

2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 142711894) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID142711894
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Name2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCOc1ccc(OC)c2c1C(=O)C=C(SCC(C)O)C2=O
InChIInChI=1S/C15H16O5S/c1-8(16)7-21-12-6-9(17)13-10(19-2)4-5-11(20-3)14(13)15(12)18/h4-6,8,16H,7H2,1-3H3
InChIKeyXLNWJIHGCGKHDF-UHFFFAOYSA-N
XLogP2.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 57410783
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
5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione
CID 10636032
5,8-dimethoxy-2-(1-methoxy-4-methylpentyl)naphthalene-1,4-dione
CID 10688014
2-(ethylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 67425404
2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 72547559
5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione
CID 58055871
5,8-dimethoxy-2-[2-(methylamino)ethylamino]naphthalene-1,4-dione
CID 142711879
2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10496652
S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate
CID 141163844
2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione
CID 142711941

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione (CID 142711894) is 2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione is COc1ccc(OC)c2c1C(=O)C=C(SCC(C)O)C2=O.
What is the InChIKey of 2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is XLNWJIHGCGKHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-8(16)7-21-12-6-9(17)13-10(19-2)4-5-11(20-3)14(13)15(12)18/h4-6,8,16H,7H2,1-3H3.
What are the key properties of 2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione?
2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 308.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 142711894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).