3-butan-2-ylpyran-2-thione

C9H12OS — CID 166824548

IUPAC3-butan-2-ylpyran-2-thione
SMILESCCC(C)c1cccoc1=S
InChIInChI=1S/C9H12OS/c1-3-7(2)8-5-4-6-10-9(8)11/h4-7H,3H2,1-2H3
InChIKeyBEGRMTZWPUYLFY-UHFFFAOYSA-N
MW168.26 g/mol
LogP3.52
Rot. Bonds2

About 3-butan-2-ylpyran-2-thione

3-butan-2-ylpyran-2-thione (PubChem CID 166824548) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-butan-2-ylpyran-2-thione.

Molecular Properties

Compound Name3-butan-2-ylpyran-2-thione
PubChem CID166824548
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3-butan-2-ylpyran-2-thione
SMILESCCC(C)c1cccoc1=S
InChIInChI=1S/C9H12OS/c1-3-7(2)8-5-4-6-10-9(8)11/h4-7H,3H2,1-2H3
InChIKeyBEGRMTZWPUYLFY-UHFFFAOYSA-N
XLogP3.52
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 53.52
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 3-butan-2-ylpyran-2-thione?
The IUPAC name of 3-butan-2-ylpyran-2-thione (CID 166824548) is 3-butan-2-ylpyran-2-thione.
What is the SMILES notation for 3-butan-2-ylpyran-2-thione?
The canonical SMILES for 3-butan-2-ylpyran-2-thione is CCC(C)c1cccoc1=S.
What is the InChIKey of 3-butan-2-ylpyran-2-thione?
The InChIKey is BEGRMTZWPUYLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-3-7(2)8-5-4-6-10-9(8)11/h4-7H,3H2,1-2H3.
What are the key properties of 3-butan-2-ylpyran-2-thione?
3-butan-2-ylpyran-2-thione has a molecular weight of 168.26 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylpyran-2-thione is sourced from PubChem (CID 166824548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).