(1-ethylpyridin-1-ium-3-yl)methanethiol

C8H12NS+ — CID 123188716

IUPAC(1-ethylpyridin-1-ium-3-yl)methanethiol
SMILESCC[n+]1cccc(CS)c1
InChIInChI=1S/C8H11NS/c1-2-9-5-3-4-8(6-9)7-10/h3-6H,2,7H2,1H3/p+1
InChIKeyVHLIELKUYSRFMQ-UHFFFAOYSA-O
MW154.26 g/mol
LogP1.42
Rot. Bonds2

About (1-ethylpyridin-1-ium-3-yl)methanethiol

(1-ethylpyridin-1-ium-3-yl)methanethiol (PubChem CID 123188716) has the molecular formula C8H12NS+ and a molecular weight of 154.26 g/mol. Its IUPAC name is (1-ethylpyridin-1-ium-3-yl)methanethiol.

Molecular Properties

Compound Name(1-ethylpyridin-1-ium-3-yl)methanethiol
PubChem CID123188716
Molecular FormulaC8H12NS+
Molecular Weight154.26 g/mol
Exact Mass154.07
IUPAC Name(1-ethylpyridin-1-ium-3-yl)methanethiol
SMILESCC[n+]1cccc(CS)c1
InChIInChI=1S/C8H11NS/c1-2-9-5-3-4-8(6-9)7-10/h3-6H,2,7H2,1H3/p+1
InChIKeyVHLIELKUYSRFMQ-UHFFFAOYSA-O
XLogP1.42
TPSA3.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide
CID 135365543
3-butyl-1-ethylpyridin-1-ium fluoride
CID 171571607
1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium
CID 21333644
1-ethyl-3-hexylpyridin-1-ium
CID 69392569
3-butyl-1-ethylpyridin-1-ium cyanide
CID 171570730
1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide
CID 158227679
1-ethyl-3-methoxypyridin-1-ium
CID 23336886
phenylmethanethiol;propane
CID 156646136
bis(1-ethyl-3-methylpyridin-1-ium);sulfate
CID 175511752
1-butyl-3-ethylpyridin-1-ium
CID 66672600
3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride
CID 19084745
1-butyl-3-pentylpyridin-1-ium
CID 11845919

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyridin-1-ium-3-yl)methanethiol?
The IUPAC name of (1-ethylpyridin-1-ium-3-yl)methanethiol (CID 123188716) is (1-ethylpyridin-1-ium-3-yl)methanethiol.
What is the SMILES notation for (1-ethylpyridin-1-ium-3-yl)methanethiol?
The canonical SMILES for (1-ethylpyridin-1-ium-3-yl)methanethiol is CC[n+]1cccc(CS)c1.
What is the InChIKey of (1-ethylpyridin-1-ium-3-yl)methanethiol?
The InChIKey is VHLIELKUYSRFMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NS/c1-2-9-5-3-4-8(6-9)7-10/h3-6H,2,7H2,1H3/p+1.
What are the key properties of (1-ethylpyridin-1-ium-3-yl)methanethiol?
(1-ethylpyridin-1-ium-3-yl)methanethiol has a molecular weight of 154.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyridin-1-ium-3-yl)methanethiol is sourced from PubChem (CID 123188716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).