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

C10H19NS — CID 117205655

IUPAC2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol
SMILESCC(C)N1CCC=C(CCS)C1
InChIInChI=1S/C10H19NS/c1-9(2)11-6-3-4-10(8-11)5-7-12/h4,9,12H,3,5-8H2,1-2H3
InChIKeyBAEXHNBPNNBFDD-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.35
Rot. Bonds3

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

2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol (PubChem CID 117205655) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol.

Molecular Properties

Compound Name2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol
PubChem CID117205655
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol
SMILESCC(C)N1CCC=C(CCS)C1
InChIInChI=1S/C10H19NS/c1-9(2)11-6-3-4-10(8-11)5-7-12/h4,9,12H,3,5-8H2,1-2H3
InChIKeyBAEXHNBPNNBFDD-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.35
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-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol?
The IUPAC name of 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol (CID 117205655) is 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol.
What is the SMILES notation for 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol?
The canonical SMILES for 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol is CC(C)N1CCC=C(CCS)C1.
What is the InChIKey of 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol?
The InChIKey is BAEXHNBPNNBFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-9(2)11-6-3-4-10(8-11)5-7-12/h4,9,12H,3,5-8H2,1-2H3.
What are the key properties of 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol?
2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol has a molecular weight of 185.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol is sourced from PubChem (CID 117205655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).