1-butyl-4H-pyridine-4-thiol

C9H15NS — CID 45089039

IUPAC1-butyl-4H-pyridine-4-thiol
SMILESCCCCN1C=CC(S)C=C1
InChIInChI=1S/C9H15NS/c1-2-3-6-10-7-4-9(11)5-8-10/h4-5,7-9,11H,2-3,6H2,1H3
InChIKeyPHZLIQRCRIAFQM-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.43
Rot. Bonds3

About 1-butyl-4H-pyridine-4-thiol

1-butyl-4H-pyridine-4-thiol (PubChem CID 45089039) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 1-butyl-4H-pyridine-4-thiol.

Molecular Properties

Compound Name1-butyl-4H-pyridine-4-thiol
PubChem CID45089039
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name1-butyl-4H-pyridine-4-thiol
SMILESCCCCN1C=CC(S)C=C1
InChIInChI=1S/C9H15NS/c1-2-3-6-10-7-4-9(11)5-8-10/h4-5,7-9,11H,2-3,6H2,1H3
InChIKeyPHZLIQRCRIAFQM-UHFFFAOYSA-N
XLogP2.43
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4H-pyridine-4-thiol?
The IUPAC name of 1-butyl-4H-pyridine-4-thiol (CID 45089039) is 1-butyl-4H-pyridine-4-thiol.
What is the SMILES notation for 1-butyl-4H-pyridine-4-thiol?
The canonical SMILES for 1-butyl-4H-pyridine-4-thiol is CCCCN1C=CC(S)C=C1.
What is the InChIKey of 1-butyl-4H-pyridine-4-thiol?
The InChIKey is PHZLIQRCRIAFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-2-3-6-10-7-4-9(11)5-8-10/h4-5,7-9,11H,2-3,6H2,1H3.
What are the key properties of 1-butyl-4H-pyridine-4-thiol?
1-butyl-4H-pyridine-4-thiol has a molecular weight of 169.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4H-pyridine-4-thiol is sourced from PubChem (CID 45089039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).