2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene

C18H18O2S2 — CID 71486233

IUPAC2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene
SMILESCOc1cc2cc3cc(SC)c(OC)cc3cc2cc1SC
InChIInChI=1S/C18H18O2S2/c1-19-15-7-11-5-14-10-18(22-4)16(20-2)8-12(14)6-13(11)9-17(15)21-3/h5-10H,1-4H3
InChIKeyCNOVVHGENVPJDW-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.45
Rot. Bonds4

About 2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene

2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene (PubChem CID 71486233) has the molecular formula C18H18O2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene.

Molecular Properties

Compound Name2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene
PubChem CID71486233
Molecular FormulaC18H18O2S2
Molecular Weight330.47 g/mol
Exact Mass330.07
IUPAC Name2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene
SMILESCOc1cc2cc3cc(SC)c(OC)cc3cc2cc1SC
InChIInChI=1S/C18H18O2S2/c1-19-15-7-11-5-14-10-18(22-4)16(20-2)8-12(14)6-13(11)9-17(15)21-3/h5-10H,1-4H3
InChIKeyCNOVVHGENVPJDW-UHFFFAOYSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene?
The IUPAC name of 2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene (CID 71486233) is 2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene.
What is the SMILES notation for 2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene?
The canonical SMILES for 2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene is COc1cc2cc3cc(SC)c(OC)cc3cc2cc1SC.
What is the InChIKey of 2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene?
The InChIKey is CNOVVHGENVPJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S2/c1-19-15-7-11-5-14-10-18(22-4)16(20-2)8-12(14)6-13(11)9-17(15)21-3/h5-10H,1-4H3.
What are the key properties of 2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene?
2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene has a molecular weight of 330.47 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-3,7-bis(methylsulfanyl)anthracene is sourced from PubChem (CID 71486233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).