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

C9H12NOS+ — CID 143802150

IUPAC1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
SMILESO=Cc1cc[n+](CCCS)cc1
InChIInChI=1S/C9H11NOS/c11-8-9-2-5-10(6-3-9)4-1-7-12/h2-3,5-6,8H,1,4,7H2/p+1
InChIKeyKWKFQEFMQHRQNW-UHFFFAOYSA-O
MW182.27 g/mol
LogP1.11
Rot. Bonds4

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

1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde (PubChem CID 143802150) has the molecular formula C9H12NOS+ and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
PubChem CID143802150
Molecular FormulaC9H12NOS+
Molecular Weight182.27 g/mol
Exact Mass182.06
IUPAC Name1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
SMILESO=Cc1cc[n+](CCCS)cc1
InChIInChI=1S/C9H11NOS/c11-8-9-2-5-10(6-3-9)4-1-7-12/h2-3,5-6,8H,1,4,7H2/p+1
InChIKeyKWKFQEFMQHRQNW-UHFFFAOYSA-O
XLogP1.11
TPSA20.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?
The IUPAC name of 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde (CID 143802150) is 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde.
What is the SMILES notation for 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?
The canonical SMILES for 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde is O=Cc1cc[n+](CCCS)cc1.
What is the InChIKey of 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?
The InChIKey is KWKFQEFMQHRQNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NOS/c11-8-9-2-5-10(6-3-9)4-1-7-12/h2-3,5-6,8H,1,4,7H2/p+1.
What are the key properties of 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?
1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde has a molecular weight of 182.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde is sourced from PubChem (CID 143802150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).