S-(1-decylpyridin-1-ium-4-yl) ethanethioate

C17H28NOS+ — CID 160989178

IUPACS-(1-decylpyridin-1-ium-4-yl) ethanethioate
SMILESCCCCCCCCCC[n+]1ccc(SC(C)=O)cc1
InChIInChI=1S/C17H28NOS/c1-3-4-5-6-7-8-9-10-13-18-14-11-17(12-15-18)20-16(2)19/h11-12,14-15H,3-10,13H2,1-2H3/q+1
InChIKeyXWVYVRAAVDMCSF-UHFFFAOYSA-N
MW294.48 g/mol
LogP4.75
Rot. Bonds10

About S-(1-decylpyridin-1-ium-4-yl) ethanethioate

S-(1-decylpyridin-1-ium-4-yl) ethanethioate (PubChem CID 160989178) has the molecular formula C17H28NOS+ and a molecular weight of 294.48 g/mol. Its IUPAC name is S-(1-decylpyridin-1-ium-4-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-decylpyridin-1-ium-4-yl) ethanethioate
PubChem CID160989178
Molecular FormulaC17H28NOS+
Molecular Weight294.48 g/mol
Exact Mass294.19
IUPAC NameS-(1-decylpyridin-1-ium-4-yl) ethanethioate
SMILESCCCCCCCCCC[n+]1ccc(SC(C)=O)cc1
InChIInChI=1S/C17H28NOS/c1-3-4-5-6-7-8-9-10-13-18-14-11-17(12-15-18)20-16(2)19/h11-12,14-15H,3-10,13H2,1-2H3/q+1
InChIKeyXWVYVRAAVDMCSF-UHFFFAOYSA-N
XLogP4.75
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one
CID 157248599
1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium
CID 10700446
1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide
CID 11803126
1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide
CID 10724258
4-butyl-1-undecylpyridin-1-ium acetate
CID 171570834
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-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-decylpyridin-1-ium-4-amine bromide
CID 44656372
1-(1-butylpyridin-1-ium-4-yl)ethanone bromide
CID 71696335
N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine
CID 137176364

Frequently Asked Questions

What is the IUPAC name of S-(1-decylpyridin-1-ium-4-yl) ethanethioate?
The IUPAC name of S-(1-decylpyridin-1-ium-4-yl) ethanethioate (CID 160989178) is S-(1-decylpyridin-1-ium-4-yl) ethanethioate.
What is the SMILES notation for S-(1-decylpyridin-1-ium-4-yl) ethanethioate?
The canonical SMILES for S-(1-decylpyridin-1-ium-4-yl) ethanethioate is CCCCCCCCCC[n+]1ccc(SC(C)=O)cc1.
What is the InChIKey of S-(1-decylpyridin-1-ium-4-yl) ethanethioate?
The InChIKey is XWVYVRAAVDMCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28NOS/c1-3-4-5-6-7-8-9-10-13-18-14-11-17(12-15-18)20-16(2)19/h11-12,14-15H,3-10,13H2,1-2H3/q+1.
What are the key properties of S-(1-decylpyridin-1-ium-4-yl) ethanethioate?
S-(1-decylpyridin-1-ium-4-yl) ethanethioate has a molecular weight of 294.48 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-decylpyridin-1-ium-4-yl) ethanethioate is sourced from PubChem (CID 160989178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).