methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde

C10H16NO2S+ — CID 143802149

IUPACmethanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
SMILESCO.O=Cc1cc[n+](CCCS)cc1
InChIInChI=1S/C9H11NOS.CH4O/c11-8-9-2-5-10(6-3-9)4-1-7-12;1-2/h2-3,5-6,8H,1,4,7H2;2H,1H3/p+1
InChIKeyKCMQIFFQOHHAPT-UHFFFAOYSA-O
MW214.31 g/mol
LogP0.71
Rot. Bonds4

About methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde

methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde (PubChem CID 143802149) has the molecular formula C10H16NO2S+ and a molecular weight of 214.31 g/mol. Its IUPAC name is methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde.

Molecular Properties

Compound Namemethanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
PubChem CID143802149
Molecular FormulaC10H16NO2S+
Molecular Weight214.31 g/mol
Exact Mass214.09
IUPAC Namemethanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
SMILESCO.O=Cc1cc[n+](CCCS)cc1
InChIInChI=1S/C9H11NOS.CH4O/c11-8-9-2-5-10(6-3-9)4-1-7-12;1-2/h2-3,5-6,8H,1,4,7H2;2H,1H3/p+1
InChIKeyKCMQIFFQOHHAPT-UHFFFAOYSA-O
XLogP0.71
TPSA41.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
CID 143802150
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
CID 19765978
4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 23568119
4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride
CID 19871827
6-(4-methylpyridin-1-ium-1-yl)hexane-1-thiol
CID 118937454
12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol
CID 118937403
9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
CID 118937422
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
CID 101273355
1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde
CID 87802133
4-ethenyl-1-[3-(4-ethenylpyridin-1-ium-1-yl)propyl]pyridin-1-ium
CID 3991760
(NZ)-N-[[1-[4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765071

Frequently Asked Questions

What is the IUPAC name of methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?
The IUPAC name of methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde (CID 143802149) is methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde.
What is the SMILES notation for methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?
The canonical SMILES for methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde is CO.O=Cc1cc[n+](CCCS)cc1.
What is the InChIKey of methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?
The InChIKey is KCMQIFFQOHHAPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NOS.CH4O/c11-8-9-2-5-10(6-3-9)4-1-7-12;1-2/h2-3,5-6,8H,1,4,7H2;2H,1H3/p+1.
What are the key properties of methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?
methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde has a molecular weight of 214.31 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde is sourced from PubChem (CID 143802149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).