2,6-ditert-butylthiopyran-4-thione

C13H20S2 — CID 20529814

IUPAC2,6-ditert-butylthiopyran-4-thione
SMILESCC(C)(C)c1cc(=S)cc(C(C)(C)C)s1
InChIInChI=1S/C13H20S2/c1-12(2,3)10-7-9(14)8-11(15-10)13(4,5)6/h7-8H,1-6H3
InChIKeyLXKAVAHQKNDNSU-UHFFFAOYSA-N
MW240.44 g/mol
LogP5.07
Rot. Bonds

About 2,6-ditert-butylthiopyran-4-thione

2,6-ditert-butylthiopyran-4-thione (PubChem CID 20529814) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is 2,6-ditert-butylthiopyran-4-thione.

Molecular Properties

Compound Name2,6-ditert-butylthiopyran-4-thione
PubChem CID20529814
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name2,6-ditert-butylthiopyran-4-thione
SMILESCC(C)(C)c1cc(=S)cc(C(C)(C)C)s1
InChIInChI=1S/C13H20S2/c1-12(2,3)10-7-9(14)8-11(15-10)13(4,5)6/h7-8H,1-6H3
InChIKeyLXKAVAHQKNDNSU-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butylthiopyran-4-thione?
The IUPAC name of 2,6-ditert-butylthiopyran-4-thione (CID 20529814) is 2,6-ditert-butylthiopyran-4-thione.
What is the SMILES notation for 2,6-ditert-butylthiopyran-4-thione?
The canonical SMILES for 2,6-ditert-butylthiopyran-4-thione is CC(C)(C)c1cc(=S)cc(C(C)(C)C)s1.
What is the InChIKey of 2,6-ditert-butylthiopyran-4-thione?
The InChIKey is LXKAVAHQKNDNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S2/c1-12(2,3)10-7-9(14)8-11(15-10)13(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,6-ditert-butylthiopyran-4-thione?
2,6-ditert-butylthiopyran-4-thione has a molecular weight of 240.44 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butylthiopyran-4-thione is sourced from PubChem (CID 20529814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).