4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine

C20H24O2S4 — CID 102239647

IUPAC4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine
SMILESCOc1ccc(C(C)C)c2c1SSc1c(OC)ccc(C(C)C)c1SS2
InChIInChI=1S/C20H24O2S4/c1-11(2)13-7-9-15(21-5)19-17(13)23-24-18-14(12(3)4)8-10-16(22-6)20(18)26-25-19/h7-12H,1-6H3
InChIKeyDYBQDNVWFMWKGK-UHFFFAOYSA-N
MW424.68 g/mol
LogP7.86
Rot. Bonds4

About 4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine

4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine (PubChem CID 102239647) has the molecular formula C20H24O2S4 and a molecular weight of 424.68 g/mol. Its IUPAC name is 4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine.

Molecular Properties

Compound Name4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine
PubChem CID102239647
Molecular FormulaC20H24O2S4
Molecular Weight424.68 g/mol
Exact Mass424.07
IUPAC Name4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine
SMILESCOc1ccc(C(C)C)c2c1SSc1c(OC)ccc(C(C)C)c1SS2
InChIInChI=1S/C20H24O2S4/c1-11(2)13-7-9-15(21-5)19-17(13)23-24-18-14(12(3)4)8-10-16(22-6)20(18)26-25-19/h7-12H,1-6H3
InChIKeyDYBQDNVWFMWKGK-UHFFFAOYSA-N
XLogP7.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine
CID 102239653
4,7-dimethoxy-1,2,3-benzotrithiole
CID 14939760
CID 23246120
CID 23246120
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
3-methoxy-4-propan-2-ylthiophene
CID 23588966
2-(hydroxymethyl)-6-methoxy-3-propan-2-ylphenol
CID 84666960
1-(1-bromo-2-methylpropyl)-4-methoxynaphthalene
CID 63439056
(2,3-dimethoxy-6-propan-2-ylphenyl)methanol
CID 84677822
1-(4,5-dimethoxy-2-propan-2-ylphenyl)ethanol
CID 117322382
4,7-dimethoxy-2,2-dimethyl-1,3,2-benzodithiastannole
CID 15186090

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine?
The IUPAC name of 4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine (CID 102239647) is 4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine.
What is the SMILES notation for 4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine?
The canonical SMILES for 4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine is COc1ccc(C(C)C)c2c1SSc1c(OC)ccc(C(C)C)c1SS2.
What is the InChIKey of 4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine?
The InChIKey is DYBQDNVWFMWKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S4/c1-11(2)13-7-9-15(21-5)19-17(13)23-24-18-14(12(3)4)8-10-16(22-6)20(18)26-25-19/h7-12H,1-6H3.
What are the key properties of 4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine?
4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine has a molecular weight of 424.68 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine is sourced from PubChem (CID 102239647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).