6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione

C11H18OS — CID 10535977

IUPAC6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione
SMILESCC1(C)CC(=S)C=C(C(C)(C)C)O1
InChIInChI=1S/C11H18OS/c1-10(2,3)9-6-8(13)7-11(4,5)12-9/h6H,7H2,1-5H3
InChIKeyKHQAJCUUVMVNRR-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.49
Rot. Bonds

About 6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione

6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione (PubChem CID 10535977) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione
PubChem CID10535977
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione
SMILESCC1(C)CC(=S)C=C(C(C)(C)C)O1
InChIInChI=1S/C11H18OS/c1-10(2,3)9-6-8(13)7-11(4,5)12-9/h6H,7H2,1-5H3
InChIKeyKHQAJCUUVMVNRR-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,6-Ditert-butylpyran-4-thione
CID 18671203
2,2,4,4,6-pentamethyl-3H-pyran
CID 144730491
2,2,6-trimethyl-3H-pyran-4-thione
CID 10607016

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione?
The IUPAC name of 6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione (CID 10535977) is 6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione.
What is the SMILES notation for 6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione?
The canonical SMILES for 6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione is CC1(C)CC(=S)C=C(C(C)(C)C)O1.
What is the InChIKey of 6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione?
The InChIKey is KHQAJCUUVMVNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-10(2,3)9-6-8(13)7-11(4,5)12-9/h6H,7H2,1-5H3.
What are the key properties of 6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione?
6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione has a molecular weight of 198.33 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,2-dimethyl-3H-pyran-4-thione is sourced from PubChem (CID 10535977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).