5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione

C21H20O4S — CID 54177563

IUPAC5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCCCCCc1ccc(SC2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1
InChIInChI=1S/C21H20O4S/c1-2-3-4-5-13-6-8-14(9-7-13)26-18-12-17(24)19-15(22)10-11-16(23)20(19)21(18)25/h6-12,22-23H,2-5H2,1H3
InChIKeyOZMFVYOUCJALJM-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.89
Rot. Bonds6

About 5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione

5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione (PubChem CID 54177563) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is 5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione
PubChem CID54177563
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCCCCCc1ccc(SC2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1
InChIInChI=1S/C21H20O4S/c1-2-3-4-5-13-6-8-14(9-7-13)26-18-12-17(24)19-15(22)10-11-16(23)20(19)21(18)25/h6-12,22-23H,2-5H2,1H3
InChIKeyOZMFVYOUCJALJM-UHFFFAOYSA-N
XLogP4.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione
CID 54218381
2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione
CID 57142110
2-amino-4-(4-butylphenyl)sulfanylphenol
CID 70535162
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione
CID 10564379
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one
CID 67823309
3-(4-dodecylphenyl)sulfanylphenol
CID 19594225
2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione
CID 6481295
4-nonylbenzenesulfonamide
CID 19845394
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione?
The IUPAC name of 5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione (CID 54177563) is 5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione is CCCCCc1ccc(SC2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1.
What is the InChIKey of 5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione?
The InChIKey is OZMFVYOUCJALJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-2-3-4-5-13-6-8-14(9-7-13)26-18-12-17(24)19-15(22)10-11-16(23)20(19)21(18)25/h6-12,22-23H,2-5H2,1H3.
What are the key properties of 5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione?
5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione has a molecular weight of 368.45 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 54177563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).