6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde

C11H14N2OS — CID 80638677

IUPAC6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde
SMILESO=Cc1ccc(N2CCCSCC2)nc1
InChIInChI=1S/C11H14N2OS/c14-9-10-2-3-11(12-8-10)13-4-1-6-15-7-5-13/h2-3,8-9H,1,4-7H2
InChIKeyJNJCMVFSSWFDLK-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.84
Rot. Bonds2

About 6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde

6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde (PubChem CID 80638677) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde
PubChem CID80638677
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde
SMILESO=Cc1ccc(N2CCCSCC2)nc1
InChIInChI=1S/C11H14N2OS/c14-9-10-2-3-11(12-8-10)13-4-1-6-15-7-5-13/h2-3,8-9H,1,4-7H2
InChIKeyJNJCMVFSSWFDLK-UHFFFAOYSA-N
XLogP1.84
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde?
The IUPAC name of 6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde (CID 80638677) is 6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for 6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde?
The canonical SMILES for 6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde is O=Cc1ccc(N2CCCSCC2)nc1.
What is the InChIKey of 6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde?
The InChIKey is JNJCMVFSSWFDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c14-9-10-2-3-11(12-8-10)13-4-1-6-15-7-5-13/h2-3,8-9H,1,4-7H2.
What are the key properties of 6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde?
6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde has a molecular weight of 222.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 80638677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).