5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine

C8H11NS — CID 123286494

IUPAC5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine
SMILESC#CSC1=C(C)CCNC1
InChIInChI=1S/C8H11NS/c1-3-10-8-6-9-5-4-7(8)2/h1,9H,4-6H2,2H3
InChIKeyQGJVRNSGORQCHT-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.58
Rot. Bonds1

About 5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine

5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine (PubChem CID 123286494) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine
PubChem CID123286494
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine
SMILESC#CSC1=C(C)CCNC1
InChIInChI=1S/C8H11NS/c1-3-10-8-6-9-5-4-7(8)2/h1,9H,4-6H2,2H3
InChIKeyQGJVRNSGORQCHT-UHFFFAOYSA-N
XLogP1.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dimethyl-4-methylsulfanyl-1,2,3,6-tetrahydropyridine
CID 89010968
4-Methyl-5-methylsulfanyl-1,2,3,6-tetrahydropyridine
CID 123280119
4-Methyl-5-prop-1-en-2-ylsulfanyl-1,2,3,6-tetrahydropyridine
CID 126687656
1-[(4-Methyl-1,2,3,6-tetrahydropyridin-5-yl)sulfanyl]ethenamine
CID 134600338
Ethane;5-methyl-4-methylsulfanyl-1,2,3,6-tetrahydropyridine
CID 142155612
4-Ethylsulfanyl-5-methyl-1,2,3,6-tetrahydropyridine
CID 143138217
5-Methyl-4-methylsulfanyl-1,2,3,6-tetrahydropyridine
CID 142155613

Frequently Asked Questions

What is the IUPAC name of 5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine (CID 123286494) is 5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine is C#CSC1=C(C)CCNC1.
What is the InChIKey of 5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine?
The InChIKey is QGJVRNSGORQCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-3-10-8-6-9-5-4-7(8)2/h1,9H,4-6H2,2H3.
What are the key properties of 5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine?
5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine has a molecular weight of 153.25 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylsulfanyl-4-methyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 123286494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).