1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde

C14H19NOS — CID 83967239

IUPAC1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde
SMILESCSCc1ccc(N2CCC(C=O)CC2)cc1
InChIInChI=1S/C14H19NOS/c1-17-11-13-2-4-14(5-3-13)15-8-6-12(10-16)7-9-15/h2-5,10,12H,6-9,11H2,1H3
InChIKeyAOZKNKCMSHPKAD-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.96
Rot. Bonds4

About 1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde

1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde (PubChem CID 83967239) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde
PubChem CID83967239
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde
SMILESCSCc1ccc(N2CCC(C=O)CC2)cc1
InChIInChI=1S/C14H19NOS/c1-17-11-13-2-4-14(5-3-13)15-8-6-12(10-16)7-9-15/h2-5,10,12H,6-9,11H2,1H3
InChIKeyAOZKNKCMSHPKAD-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde (CID 83967239) is 1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde is CSCc1ccc(N2CCC(C=O)CC2)cc1.
What is the InChIKey of 1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde?
The InChIKey is AOZKNKCMSHPKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-17-11-13-2-4-14(5-3-13)15-8-6-12(10-16)7-9-15/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde?
1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde has a molecular weight of 249.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 83967239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).