1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene

C28H34S4 — CID 14534316

IUPAC1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene
SMILESCC(C)Sc1cc(SC(C)C)c2ccc3c(SC(C)C)cc(SC(C)C)c4ccc1c2c43
InChIInChI=1S/C28H34S4/c1-15(2)29-23-13-24(30-16(3)4)20-11-12-22-26(32-18(7)8)14-25(31-17(5)6)21-10-9-19(23)27(20)28(21)22/h9-18H,1-8H3
InChIKeyOWGVMGWSAFICCP-UHFFFAOYSA-N
MW498.85 g/mol
LogP10.59
Rot. Bonds8

About 1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene

1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene (PubChem CID 14534316) has the molecular formula C28H34S4 and a molecular weight of 498.85 g/mol. Its IUPAC name is 1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene.

Molecular Properties

Compound Name1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene
PubChem CID14534316
Molecular FormulaC28H34S4
Molecular Weight498.85 g/mol
Exact Mass498.15
IUPAC Name1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene
SMILESCC(C)Sc1cc(SC(C)C)c2ccc3c(SC(C)C)cc(SC(C)C)c4ccc1c2c43
InChIInChI=1S/C28H34S4/c1-15(2)29-23-13-24(30-16(3)4)20-11-12-22-26(32-18(7)8)14-25(31-17(5)6)21-10-9-19(23)27(20)28(21)22/h9-18H,1-8H3
InChIKeyOWGVMGWSAFICCP-UHFFFAOYSA-N
XLogP10.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene?
The IUPAC name of 1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene (CID 14534316) is 1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene.
What is the SMILES notation for 1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene?
The canonical SMILES for 1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene is CC(C)Sc1cc(SC(C)C)c2ccc3c(SC(C)C)cc(SC(C)C)c4ccc1c2c43.
What is the InChIKey of 1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene?
The InChIKey is OWGVMGWSAFICCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34S4/c1-15(2)29-23-13-24(30-16(3)4)20-11-12-22-26(32-18(7)8)14-25(31-17(5)6)21-10-9-19(23)27(20)28(21)22/h9-18H,1-8H3.
What are the key properties of 1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene?
1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene has a molecular weight of 498.85 g/mol, XLogP of 10.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene is sourced from PubChem (CID 14534316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).