2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde

C12H16N2OS — CID 102542715

IUPAC2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde
SMILESCc1cc(=S)[nH]cc1C1CCCCN1C=O
InChIInChI=1S/C12H16N2OS/c1-9-6-12(16)13-7-10(9)11-4-2-3-5-14(11)8-15/h6-8,11H,2-5H2,1H3,(H,13,16)
InChIKeyJGHIHCDMDCMVTR-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.74
Rot. Bonds2

About 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde

2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde (PubChem CID 102542715) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde
PubChem CID102542715
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde
SMILESCc1cc(=S)[nH]cc1C1CCCCN1C=O
InChIInChI=1S/C12H16N2OS/c1-9-6-12(16)13-7-10(9)11-4-2-3-5-14(11)8-15/h6-8,11H,2-5H2,1H3,(H,13,16)
InChIKeyJGHIHCDMDCMVTR-UHFFFAOYSA-N
XLogP2.74
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde?
The IUPAC name of 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde (CID 102542715) is 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde?
The canonical SMILES for 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde is Cc1cc(=S)[nH]cc1C1CCCCN1C=O.
What is the InChIKey of 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde?
The InChIKey is JGHIHCDMDCMVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9-6-12(16)13-7-10(9)11-4-2-3-5-14(11)8-15/h6-8,11H,2-5H2,1H3,(H,13,16).
What are the key properties of 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde?
2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde has a molecular weight of 236.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 102542715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).