S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate

C26H26O6S — CID 141163844

IUPACS-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SC(CC=C(C)C)C2=CC(=O)c3c(OC)ccc(OC)c3C2=O)cc1
InChIInChI=1S/C26H26O6S/c1-15(2)6-13-22(33-26(29)16-7-9-17(30-3)10-8-16)18-14-19(27)23-20(31-4)11-12-21(32-5)24(23)25(18)28/h6-12,14,22H,13H2,1-5H3
InChIKeyCYBJERPNVLSPGR-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.32
Rot. Bonds8

About S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate

S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate (PubChem CID 141163844) has the molecular formula C26H26O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate
PubChem CID141163844
Molecular FormulaC26H26O6S
Molecular Weight466.56 g/mol
Exact Mass466.15
IUPAC NameS-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SC(CC=C(C)C)C2=CC(=O)c3c(OC)ccc(OC)c3C2=O)cc1
InChIInChI=1S/C26H26O6S/c1-15(2)6-13-22(33-26(29)16-7-9-17(30-3)10-8-16)18-14-19(27)23-20(31-4)11-12-21(32-5)24(23)25(18)28/h6-12,14,22H,13H2,1-5H3
InChIKeyCYBJERPNVLSPGR-UHFFFAOYSA-N
XLogP5.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
CID 53353358
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;methoxymethane
CID 174526528
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate
CID 146295224
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate
CID 174671597
2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 10838655
6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
CID 53353261
S-iodo 4-methoxybenzenecarbothioate
CID 12887177
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate
CID 66547094
S-methylsulfanyl 4-methoxybenzenecarbothioate
CID 15469179
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 152550705

Frequently Asked Questions

What is the IUPAC name of S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate?
The IUPAC name of S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate (CID 141163844) is S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate?
The canonical SMILES for S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate is COc1ccc(C(=O)SC(CC=C(C)C)C2=CC(=O)c3c(OC)ccc(OC)c3C2=O)cc1.
What is the InChIKey of S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate?
The InChIKey is CYBJERPNVLSPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6S/c1-15(2)6-13-22(33-26(29)16-7-9-17(30-3)10-8-16)18-14-19(27)23-20(31-4)11-12-21(32-5)24(23)25(18)28/h6-12,14,22H,13H2,1-5H3.
What are the key properties of S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate?
S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate has a molecular weight of 466.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-methoxybenzenecarbothioate is sourced from PubChem (CID 141163844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).