4-pent-4-ynylsulfanylpyridine

C10H11NS — CID 115871094

IUPAC4-pent-4-ynylsulfanylpyridine
SMILESC#CCCCSc1ccncc1
InChIInChI=1S/C10H11NS/c1-2-3-4-9-12-10-5-7-11-8-6-10/h1,5-8H,3-4,9H2
InChIKeyLKZHABQXSYTZTA-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.59
Rot. Bonds4

About 4-pent-4-ynylsulfanylpyridine

4-pent-4-ynylsulfanylpyridine (PubChem CID 115871094) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 4-pent-4-ynylsulfanylpyridine.

Molecular Properties

Compound Name4-pent-4-ynylsulfanylpyridine
PubChem CID115871094
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name4-pent-4-ynylsulfanylpyridine
SMILESC#CCCCSc1ccncc1
InChIInChI=1S/C10H11NS/c1-2-3-4-9-12-10-5-7-11-8-6-10/h1,5-8H,3-4,9H2
InChIKeyLKZHABQXSYTZTA-UHFFFAOYSA-N
XLogP2.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Phenylthio)pyridine
CID 99184
2-Phenylthiopyridine
CID 817760
3-Mercaptopyridine
CID 27691
Pyridine, 2-(methylthio)-
CID 29076
Pyridine, 3-((methylthio)methyl)-
CID 3053474
2-{2-[(4-Fluorophenyl)sulfanyl]ethyl}pyridine
CID 761521
4-(2-(Phenylthio)ethyl)pyridine
CID 88779
4-Methanesulfonylpyridine
CID 292487
4,4'-Dipyridyl Sulfide
CID 604650
3-(Phenylsulfanyl)pyridine
CID 3813610
Pyridine, 3-(methylthio)-
CID 140425
4-(Methylthio)pyridine
CID 140938

Frequently Asked Questions

What is the IUPAC name of 4-pent-4-ynylsulfanylpyridine?
The IUPAC name of 4-pent-4-ynylsulfanylpyridine (CID 115871094) is 4-pent-4-ynylsulfanylpyridine.
What is the SMILES notation for 4-pent-4-ynylsulfanylpyridine?
The canonical SMILES for 4-pent-4-ynylsulfanylpyridine is C#CCCCSc1ccncc1.
What is the InChIKey of 4-pent-4-ynylsulfanylpyridine?
The InChIKey is LKZHABQXSYTZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-2-3-4-9-12-10-5-7-11-8-6-10/h1,5-8H,3-4,9H2.
What are the key properties of 4-pent-4-ynylsulfanylpyridine?
4-pent-4-ynylsulfanylpyridine has a molecular weight of 177.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-ynylsulfanylpyridine is sourced from PubChem (CID 115871094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).