1,4,5,8-tetrakis(methylsulfanyl)anthracene

C18H18S4 — CID 12637826

IUPAC1,4,5,8-tetrakis(methylsulfanyl)anthracene
SMILESCSc1ccc(SC)c2cc3c(SC)ccc(SC)c3cc12
InChIInChI=1S/C18H18S4/c1-19-15-5-6-16(20-2)12-10-14-13(9-11(12)15)17(21-3)7-8-18(14)22-4/h5-10H,1-4H3
InChIKeyZHMWWHITYQCRAP-UHFFFAOYSA-N
MW362.61 g/mol
LogP6.88
Rot. Bonds4

About 1,4,5,8-tetrakis(methylsulfanyl)anthracene

1,4,5,8-tetrakis(methylsulfanyl)anthracene (PubChem CID 12637826) has the molecular formula C18H18S4 and a molecular weight of 362.61 g/mol. Its IUPAC name is 1,4,5,8-tetrakis(methylsulfanyl)anthracene.

Molecular Properties

Compound Name1,4,5,8-tetrakis(methylsulfanyl)anthracene
PubChem CID12637826
Molecular FormulaC18H18S4
Molecular Weight362.61 g/mol
Exact Mass362.03
IUPAC Name1,4,5,8-tetrakis(methylsulfanyl)anthracene
SMILESCSc1ccc(SC)c2cc3c(SC)ccc(SC)c3cc12
InChIInChI=1S/C18H18S4/c1-19-15-5-6-16(20-2)12-10-14-13(9-11(12)15)17(21-3)7-8-18(14)22-4/h5-10H,1-4H3
InChIKeyZHMWWHITYQCRAP-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.61
LogP ≤ 56.88
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 1,4,5,8-tetrakis(methylsulfanyl)anthracene?
The IUPAC name of 1,4,5,8-tetrakis(methylsulfanyl)anthracene (CID 12637826) is 1,4,5,8-tetrakis(methylsulfanyl)anthracene.
What is the SMILES notation for 1,4,5,8-tetrakis(methylsulfanyl)anthracene?
The canonical SMILES for 1,4,5,8-tetrakis(methylsulfanyl)anthracene is CSc1ccc(SC)c2cc3c(SC)ccc(SC)c3cc12.
What is the InChIKey of 1,4,5,8-tetrakis(methylsulfanyl)anthracene?
The InChIKey is ZHMWWHITYQCRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18S4/c1-19-15-5-6-16(20-2)12-10-14-13(9-11(12)15)17(21-3)7-8-18(14)22-4/h5-10H,1-4H3.
What are the key properties of 1,4,5,8-tetrakis(methylsulfanyl)anthracene?
1,4,5,8-tetrakis(methylsulfanyl)anthracene has a molecular weight of 362.61 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetrakis(methylsulfanyl)anthracene is sourced from PubChem (CID 12637826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).