1,2,3,6-tetrahydropyridin-4-ylmethanethiol

C6H11NS — CID 117125468

IUPAC1,2,3,6-tetrahydropyridin-4-ylmethanethiol
SMILESSCC1=CCNCC1
InChIInChI=1S/C6H11NS/c8-5-6-1-3-7-4-2-6/h1,7-8H,2-5H2
InChIKeyRXNAOPIMDWHAPI-UHFFFAOYSA-N
MW129.23 g/mol
LogP0.84
Rot. Bonds1

About 1,2,3,6-tetrahydropyridin-4-ylmethanethiol

1,2,3,6-tetrahydropyridin-4-ylmethanethiol (PubChem CID 117125468) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridin-4-ylmethanethiol.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridin-4-ylmethanethiol
PubChem CID117125468
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name1,2,3,6-tetrahydropyridin-4-ylmethanethiol
SMILESSCC1=CCNCC1
InChIInChI=1S/C6H11NS/c8-5-6-1-3-7-4-2-6/h1,7-8H,2-5H2
InChIKeyRXNAOPIMDWHAPI-UHFFFAOYSA-N
XLogP0.84
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrahydropyridin-4-ylmethanethiol?
The IUPAC name of 1,2,3,6-tetrahydropyridin-4-ylmethanethiol (CID 117125468) is 1,2,3,6-tetrahydropyridin-4-ylmethanethiol.
What is the SMILES notation for 1,2,3,6-tetrahydropyridin-4-ylmethanethiol?
The canonical SMILES for 1,2,3,6-tetrahydropyridin-4-ylmethanethiol is SCC1=CCNCC1.
What is the InChIKey of 1,2,3,6-tetrahydropyridin-4-ylmethanethiol?
The InChIKey is RXNAOPIMDWHAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c8-5-6-1-3-7-4-2-6/h1,7-8H,2-5H2.
What are the key properties of 1,2,3,6-tetrahydropyridin-4-ylmethanethiol?
1,2,3,6-tetrahydropyridin-4-ylmethanethiol has a molecular weight of 129.23 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridin-4-ylmethanethiol is sourced from PubChem (CID 117125468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).