1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione

C13H19NOS — CID 134895340

IUPAC1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione
SMILESC=CC(CCOn1ccccc1=S)C(C)C
InChIInChI=1S/C13H19NOS/c1-4-12(11(2)3)8-10-15-14-9-6-5-7-13(14)16/h4-7,9,11-12H,1,8,10H2,2-3H3
InChIKeyXFQUHVHNDAZXOK-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.49
Rot. Bonds6

About 1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione

1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione (PubChem CID 134895340) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione.

Molecular Properties

Compound Name1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione
PubChem CID134895340
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione
SMILESC=CC(CCOn1ccccc1=S)C(C)C
InChIInChI=1S/C13H19NOS/c1-4-12(11(2)3)8-10-15-14-9-6-5-7-13(14)16/h4-7,9,11-12H,1,8,10H2,2-3H3
InChIKeyXFQUHVHNDAZXOK-UHFFFAOYSA-N
XLogP3.49
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione?
The IUPAC name of 1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione (CID 134895340) is 1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione.
What is the SMILES notation for 1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione?
The canonical SMILES for 1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione is C=CC(CCOn1ccccc1=S)C(C)C.
What is the InChIKey of 1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione?
The InChIKey is XFQUHVHNDAZXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-4-12(11(2)3)8-10-15-14-9-6-5-7-13(14)16/h4-7,9,11-12H,1,8,10H2,2-3H3.
What are the key properties of 1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione?
1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione has a molecular weight of 237.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylpent-4-enoxy)pyridine-2-thione is sourced from PubChem (CID 134895340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).