4,6-dimethylpyran-2-thione

C7H8OS — CID 5164092

IUPAC4,6-dimethylpyran-2-thione
SMILESCc1cc(C)oc(=S)c1
InChIInChI=1S/C7H8OS/c1-5-3-6(2)8-7(9)4-5/h3-4H,1-2H3
InChIKeyUVEBORRSBMVTQQ-UHFFFAOYSA-N
MW140.21 g/mol
LogP2.63
Rot. Bonds

About 4,6-dimethylpyran-2-thione

4,6-dimethylpyran-2-thione (PubChem CID 5164092) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 4,6-dimethylpyran-2-thione.

Molecular Properties

Compound Name4,6-dimethylpyran-2-thione
PubChem CID5164092
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name4,6-dimethylpyran-2-thione
SMILESCc1cc(C)oc(=S)c1
InChIInChI=1S/C7H8OS/c1-5-3-6(2)8-7(9)4-5/h3-4H,1-2H3
InChIKeyUVEBORRSBMVTQQ-UHFFFAOYSA-N
XLogP2.63
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 52.63
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 4,6-dimethylpyran-2-thione?
The IUPAC name of 4,6-dimethylpyran-2-thione (CID 5164092) is 4,6-dimethylpyran-2-thione.
What is the SMILES notation for 4,6-dimethylpyran-2-thione?
The canonical SMILES for 4,6-dimethylpyran-2-thione is Cc1cc(C)oc(=S)c1.
What is the InChIKey of 4,6-dimethylpyran-2-thione?
The InChIKey is UVEBORRSBMVTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c1-5-3-6(2)8-7(9)4-5/h3-4H,1-2H3.
What are the key properties of 4,6-dimethylpyran-2-thione?
4,6-dimethylpyran-2-thione has a molecular weight of 140.21 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylpyran-2-thione is sourced from PubChem (CID 5164092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).