2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol

C9H17NS — CID 117205653

IUPAC2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol
SMILESCCN1CCC=C(CCS)C1
InChIInChI=1S/C9H17NS/c1-2-10-6-3-4-9(8-10)5-7-11/h4,11H,2-3,5-8H2,1H3
InChIKeyKAJGXCYTPPUCFQ-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.96
Rot. Bonds3

About 2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol

2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol (PubChem CID 117205653) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol.

Molecular Properties

Compound Name2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol
PubChem CID117205653
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol
SMILESCCN1CCC=C(CCS)C1
InChIInChI=1S/C9H17NS/c1-2-10-6-3-4-9(8-10)5-7-11/h4,11H,2-3,5-8H2,1H3
InChIKeyKAJGXCYTPPUCFQ-UHFFFAOYSA-N
XLogP1.96
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
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 2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol?
The IUPAC name of 2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol (CID 117205653) is 2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol.
What is the SMILES notation for 2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol?
The canonical SMILES for 2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol is CCN1CCC=C(CCS)C1.
What is the InChIKey of 2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol?
The InChIKey is KAJGXCYTPPUCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-10-6-3-4-9(8-10)5-7-11/h4,11H,2-3,5-8H2,1H3.
What are the key properties of 2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol?
2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol has a molecular weight of 171.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol is sourced from PubChem (CID 117205653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).