(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol

C8H15NS — CID 117205535

IUPAC(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol
SMILESCCN1CC=C(CS)CC1
InChIInChI=1S/C8H15NS/c1-2-9-5-3-8(7-10)4-6-9/h3,10H,2,4-7H2,1H3
InChIKeyQPNVZQBQJAFZOS-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.57
Rot. Bonds2

About (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol

(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol (PubChem CID 117205535) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol.

Molecular Properties

Compound Name(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol
PubChem CID117205535
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol
SMILESCCN1CC=C(CS)CC1
InChIInChI=1S/C8H15NS/c1-2-9-5-3-8(7-10)4-6-9/h3,10H,2,4-7H2,1H3
InChIKeyQPNVZQBQJAFZOS-UHFFFAOYSA-N
XLogP1.57
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.57
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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Related Compounds

4-[(Ethylthio)methyl]-1-methyl-1,2,3,6-tetrahydropyridine
CID 14442215
1-methyl-4-(methylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442222
5-ethyl-1-methyl-3,6-dihydro-2H-pyridine
CID 12506165
1-ethyl-4-methyl-3,6-dihydro-2H-pyridine
CID 13802890
1-methyl-4-(propylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442223
1-ethyl-4-(ethylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442224
1-methyl-4-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridine
CID 14442226
1-methyl-4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine
CID 14442227
4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide
CID 14442231
4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium
CID 14442232
1-methyl-5-(methylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 19933891
E-4-Diethylamino-2-propyl-2-butene-1-thiol
CID 90430016

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
The IUPAC name of (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol (CID 117205535) is (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol.
What is the SMILES notation for (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
The canonical SMILES for (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol is CCN1CC=C(CS)CC1.
What is the InChIKey of (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
The InChIKey is QPNVZQBQJAFZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-2-9-5-3-8(7-10)4-6-9/h3,10H,2,4-7H2,1H3.
What are the key properties of (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol has a molecular weight of 157.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol is sourced from PubChem (CID 117205535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).