1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene

C22H30O8S3 — CID 139623601

IUPAC1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene
SMILESCOCSc1c(OC)cc(Sc2cc(OC)c(SCOC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C22H30O8S3/c1-23-11-31-21-13(25-3)9-15(17(27-5)19(21)29-7)33-16-10-14(26-4)22(32-12-24-2)20(30-8)18(16)28-6/h9-10H,11-12H2,1-8H3
InChIKeyHFRRFNLTYPPQST-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.28
Rot. Bonds14

About 1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene

1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene (PubChem CID 139623601) has the molecular formula C22H30O8S3 and a molecular weight of 518.68 g/mol. Its IUPAC name is 1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene
PubChem CID139623601
Molecular FormulaC22H30O8S3
Molecular Weight518.68 g/mol
Exact Mass518.11
IUPAC Name1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene
SMILESCOCSc1c(OC)cc(Sc2cc(OC)c(SCOC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C22H30O8S3/c1-23-11-31-21-13(25-3)9-15(17(27-5)19(21)29-7)33-16-10-14(26-4)22(32-12-24-2)20(30-8)18(16)28-6/h9-10H,11-12H2,1-8H3
InChIKeyHFRRFNLTYPPQST-UHFFFAOYSA-N
XLogP5.28
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene?
The IUPAC name of 1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene (CID 139623601) is 1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene is COCSc1c(OC)cc(Sc2cc(OC)c(SCOC)c(OC)c2OC)c(OC)c1OC.
What is the InChIKey of 1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene?
The InChIKey is HFRRFNLTYPPQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8S3/c1-23-11-31-21-13(25-3)9-15(17(27-5)19(21)29-7)33-16-10-14(26-4)22(32-12-24-2)20(30-8)18(16)28-6/h9-10H,11-12H2,1-8H3.
What are the key properties of 1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene?
1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene has a molecular weight of 518.68 g/mol, XLogP of 5.28, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 139623601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).