2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol

C14H18N2S2+2 — CID 102347204

IUPAC2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol
SMILESSCC[n+]1ccc(-c2cc[n+](CCS)cc2)cc1
InChIInChI=1S/C14H16N2S2/c17-11-9-15-5-1-13(2-6-15)14-3-7-16(8-4-14)10-12-18/h1-8H,9-12H2/p+2
InChIKeyPOEYFEUUPPDODN-UHFFFAOYSA-P
MW278.45 g/mol
LogP1.79
Rot. Bonds5

About 2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol

2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol (PubChem CID 102347204) has the molecular formula C14H18N2S2+2 and a molecular weight of 278.45 g/mol. Its IUPAC name is 2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol
PubChem CID102347204
Molecular FormulaC14H18N2S2+2
Molecular Weight278.45 g/mol
Exact Mass278.09
IUPAC Name2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol
SMILESSCC[n+]1ccc(-c2cc[n+](CCS)cc2)cc1
InChIInChI=1S/C14H16N2S2/c17-11-9-15-5-1-13(2-6-15)14-3-7-16(8-4-14)10-12-18/h1-8H,9-12H2/p+2
InChIKeyPOEYFEUUPPDODN-UHFFFAOYSA-P
XLogP1.79
TPSA7.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
CID 101273355
1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 5158745
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
2-[4-[(E)-2-(4-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol
CID 88913748
1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate
CID 71360059
2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine
CID 102410007
1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate
CID 13234747
2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide
CID 126665102
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 101013957
1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride
CID 11734241
3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
CID 15305748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol?
The IUPAC name of 2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol (CID 102347204) is 2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol.
What is the SMILES notation for 2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol?
The canonical SMILES for 2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol is SCC[n+]1ccc(-c2cc[n+](CCS)cc2)cc1.
What is the InChIKey of 2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol?
The InChIKey is POEYFEUUPPDODN-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H16N2S2/c17-11-9-15-5-1-13(2-6-15)14-3-7-16(8-4-14)10-12-18/h1-8H,9-12H2/p+2.
What are the key properties of 2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol?
2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol has a molecular weight of 278.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol is sourced from PubChem (CID 102347204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).