1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene

C22H30O8S3 — CID 139623450

IUPAC1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene
SMILESCOc1c(OC)c(Sc2c(OC)c(OC)c(SC)c(OC)c2OC)c(OC)c(OC)c1SC
InChIInChI=1S/C22H30O8S3/c1-23-11-15(27-5)21(16(28-6)12(24-2)19(11)31-9)33-22-17(29-7)13(25-3)20(32-10)14(26-4)18(22)30-8/h1-10H3
InChIKeyROTFLXXKZOKJHA-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.35
Rot. Bonds12

About 1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene

1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene (PubChem CID 139623450) has the molecular formula C22H30O8S3 and a molecular weight of 518.68 g/mol. Its IUPAC name is 1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene
PubChem CID139623450
Molecular FormulaC22H30O8S3
Molecular Weight518.68 g/mol
Exact Mass518.11
IUPAC Name1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene
SMILESCOc1c(OC)c(Sc2c(OC)c(OC)c(SC)c(OC)c2OC)c(OC)c(OC)c1SC
InChIInChI=1S/C22H30O8S3/c1-23-11-15(27-5)21(16(28-6)12(24-2)19(11)31-9)33-22-17(29-7)13(25-3)20(32-10)14(26-4)18(22)30-8/h1-10H3
InChIKeyROTFLXXKZOKJHA-UHFFFAOYSA-N
XLogP5.35
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene?
The IUPAC name of 1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene (CID 139623450) is 1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene.
What is the SMILES notation for 1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene?
The canonical SMILES for 1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene is COc1c(OC)c(Sc2c(OC)c(OC)c(SC)c(OC)c2OC)c(OC)c(OC)c1SC.
What is the InChIKey of 1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene?
The InChIKey is ROTFLXXKZOKJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8S3/c1-23-11-15(27-5)21(16(28-6)12(24-2)19(11)31-9)33-22-17(29-7)13(25-3)20(32-10)14(26-4)18(22)30-8/h1-10H3.
What are the key properties of 1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene?
1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene has a molecular weight of 518.68 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetramethoxy-3-methylsulfanyl-6-(2,3,5,6-tetramethoxy-4-methylsulfanylphenyl)sulfanylbenzene is sourced from PubChem (CID 139623450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).