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

C9H17NS — CID 167040023

IUPAC1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol
SMILESCCC1=CCCN(C(C)S)C1
InChIInChI=1S/C9H17NS/c1-3-9-5-4-6-10(7-9)8(2)11/h5,8,11H,3-4,6-7H2,1-2H3
InChIKeyTYYKQPGYSDKHPU-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.30
Rot. Bonds2

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

1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol (PubChem CID 167040023) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol
PubChem CID167040023
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol
SMILESCCC1=CCCN(C(C)S)C1
InChIInChI=1S/C9H17NS/c1-3-9-5-4-6-10(7-9)8(2)11/h5,8,11H,3-4,6-7H2,1-2H3
InChIKeyTYYKQPGYSDKHPU-UHFFFAOYSA-N
XLogP2.30
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.30
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 1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol?
The IUPAC name of 1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol (CID 167040023) is 1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol.
What is the SMILES notation for 1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol?
The canonical SMILES for 1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol is CCC1=CCCN(C(C)S)C1.
What is the InChIKey of 1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol?
The InChIKey is TYYKQPGYSDKHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-9-5-4-6-10(7-9)8(2)11/h5,8,11H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol?
1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol has a molecular weight of 171.31 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol is sourced from PubChem (CID 167040023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).