3,4-dihydropyridine-6-thiol

C5H7NS — CID 89064673

IUPAC3,4-dihydropyridine-6-thiol
SMILESSC1=CCCC=N1
InChIInChI=1S/C5H7NS/c7-5-3-1-2-4-6-5/h3-4,7H,1-2H2
InChIKeyJQIDKZXPADQVIF-UHFFFAOYSA-N
MW113.18 g/mol
LogP1.62
Rot. Bonds

About 3,4-dihydropyridine-6-thiol

3,4-dihydropyridine-6-thiol (PubChem CID 89064673) has the molecular formula C5H7NS and a molecular weight of 113.18 g/mol. Its IUPAC name is 3,4-dihydropyridine-6-thiol.

Molecular Properties

Compound Name3,4-dihydropyridine-6-thiol
PubChem CID89064673
Molecular FormulaC5H7NS
Molecular Weight113.18 g/mol
Exact Mass113.03
IUPAC Name3,4-dihydropyridine-6-thiol
SMILESSC1=CCCC=N1
InChIInChI=1S/C5H7NS/c7-5-3-1-2-4-6-5/h3-4,7H,1-2H2
InChIKeyJQIDKZXPADQVIF-UHFFFAOYSA-N
XLogP1.62
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.62
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 3,4-dihydropyridine-6-thiol?
The IUPAC name of 3,4-dihydropyridine-6-thiol (CID 89064673) is 3,4-dihydropyridine-6-thiol.
What is the SMILES notation for 3,4-dihydropyridine-6-thiol?
The canonical SMILES for 3,4-dihydropyridine-6-thiol is SC1=CCCC=N1.
What is the InChIKey of 3,4-dihydropyridine-6-thiol?
The InChIKey is JQIDKZXPADQVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS/c7-5-3-1-2-4-6-5/h3-4,7H,1-2H2.
What are the key properties of 3,4-dihydropyridine-6-thiol?
3,4-dihydropyridine-6-thiol has a molecular weight of 113.18 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydropyridine-6-thiol is sourced from PubChem (CID 89064673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).