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

C18H22O6S3 — CID 172733350

IUPAC1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene
SMILESCOc1ccc(SSSc2ccc(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C18H22O6S3/c1-19-11-7-9-13(17(23-5)15(11)21-3)25-27-26-14-10-8-12(20-2)16(22-4)18(14)24-6/h7-10H,1-6H3
InChIKeyICBVZQHOWFFBAA-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.19
Rot. Bonds10

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

1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene (PubChem CID 172733350) has the molecular formula C18H22O6S3 and a molecular weight of 430.57 g/mol. Its IUPAC name is 1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene
PubChem CID172733350
Molecular FormulaC18H22O6S3
Molecular Weight430.57 g/mol
Exact Mass430.06
IUPAC Name1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene
SMILESCOc1ccc(SSSc2ccc(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C18H22O6S3/c1-19-11-7-9-13(17(23-5)15(11)21-3)25-27-26-14-10-8-12(20-2)16(22-4)18(14)24-6/h7-10H,1-6H3
InChIKeyICBVZQHOWFFBAA-UHFFFAOYSA-N
XLogP5.19
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene (CID 172733350) is 1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene is COc1ccc(SSSc2ccc(OC)c(OC)c2OC)c(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene?
The InChIKey is ICBVZQHOWFFBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S3/c1-19-11-7-9-13(17(23-5)15(11)21-3)25-27-26-14-10-8-12(20-2)16(22-4)18(14)24-6/h7-10H,1-6H3.
What are the key properties of 1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene?
1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene has a molecular weight of 430.57 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-4-[(2,3,4-trimethoxyphenyl)trisulfanyl]benzene is sourced from PubChem (CID 172733350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).