1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene

C18H22O6S2 — CID 11315502

IUPAC1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene
SMILESCOc1cc(SSc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C18H22O6S2/c1-19-13-7-11(8-14(20-2)17(13)23-5)25-26-12-9-15(21-3)18(24-6)16(10-12)22-4/h7-10H,1-6H3
InChIKeyYMVGXEOYSWMCKV-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.54
Rot. Bonds9

About 1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene

1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene (PubChem CID 11315502) has the molecular formula C18H22O6S2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene
PubChem CID11315502
Molecular FormulaC18H22O6S2
Molecular Weight398.50 g/mol
Exact Mass398.09
IUPAC Name1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene
SMILESCOc1cc(SSc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C18H22O6S2/c1-19-13-7-11(8-14(20-2)17(13)23-5)25-26-12-9-15(21-3)18(24-6)16(10-12)22-4/h7-10H,1-6H3
InChIKeyYMVGXEOYSWMCKV-UHFFFAOYSA-N
XLogP4.54
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene (CID 11315502) is 1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene is COc1cc(SSc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene?
The InChIKey is YMVGXEOYSWMCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S2/c1-19-13-7-11(8-14(20-2)17(13)23-5)25-26-12-9-15(21-3)18(24-6)16(10-12)22-4/h7-10H,1-6H3.
What are the key properties of 1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene?
1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene has a molecular weight of 398.50 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(3,4,5-trimethoxyphenyl)disulfanyl]benzene is sourced from PubChem (CID 11315502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).