4-pyridin-1-ium-1-ylbutane-1-thiol bromide

C9H14BrNS — CID 118937467

IUPAC4-pyridin-1-ium-1-ylbutane-1-thiol bromide
SMILESSCCCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C9H13NS.BrH/c11-9-5-4-8-10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9H2;1H
InChIKeyMGUQIMHTABSIPV-UHFFFAOYSA-N
MW248.19 g/mol
LogP-1.31
Rot. Bonds4

About 4-pyridin-1-ium-1-ylbutane-1-thiol bromide

4-pyridin-1-ium-1-ylbutane-1-thiol bromide (PubChem CID 118937467) has the molecular formula C9H14BrNS and a molecular weight of 248.19 g/mol. Its IUPAC name is 4-pyridin-1-ium-1-ylbutane-1-thiol bromide.

Molecular Properties

Compound Name4-pyridin-1-ium-1-ylbutane-1-thiol bromide
PubChem CID118937467
Molecular FormulaC9H14BrNS
Molecular Weight248.19 g/mol
Exact Mass247.00
IUPAC Name4-pyridin-1-ium-1-ylbutane-1-thiol bromide
SMILESSCCCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C9H13NS.BrH/c11-9-5-4-8-10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9H2;1H
InChIKeyMGUQIMHTABSIPV-UHFFFAOYSA-N
XLogP-1.31
TPSA3.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium bromide
CID 10468084
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
CID 118937422
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
5-pyridin-1-ium-1-ylpentan-1-amine
CID 23422842
1-dodecylpyridin-1-ium
CID 7718
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866
6-(4-methylpyridin-1-ium-1-yl)hexane-1-thiol
CID 118937454
12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol
CID 118937403
azane;1-tetradecylpyridin-1-ium;bromide;hydrobromide
CID 175324484

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-1-ium-1-ylbutane-1-thiol bromide?
The IUPAC name of 4-pyridin-1-ium-1-ylbutane-1-thiol bromide (CID 118937467) is 4-pyridin-1-ium-1-ylbutane-1-thiol bromide.
What is the SMILES notation for 4-pyridin-1-ium-1-ylbutane-1-thiol bromide?
The canonical SMILES for 4-pyridin-1-ium-1-ylbutane-1-thiol bromide is SCCCC[n+]1ccccc1.[Br-].
What is the InChIKey of 4-pyridin-1-ium-1-ylbutane-1-thiol bromide?
The InChIKey is MGUQIMHTABSIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.BrH/c11-9-5-4-8-10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9H2;1H.
What are the key properties of 4-pyridin-1-ium-1-ylbutane-1-thiol bromide?
4-pyridin-1-ium-1-ylbutane-1-thiol bromide has a molecular weight of 248.19 g/mol, XLogP of -1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-1-ium-1-ylbutane-1-thiol bromide is sourced from PubChem (CID 118937467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).