4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde

C13H18N2OS — CID 783956

IUPAC4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde
SMILESCSc1ccc(CN2CCN(C=O)CC2)cc1
InChIInChI=1S/C13H18N2OS/c1-17-13-4-2-12(3-5-13)10-14-6-8-15(11-16)9-7-14/h2-5,11H,6-10H2,1H3
InChIKeyMQEOWSABRDMFFC-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.68
Rot. Bonds4

About 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde

4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde (PubChem CID 783956) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde
PubChem CID783956
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde
SMILESCSc1ccc(CN2CCN(C=O)CC2)cc1
InChIInChI=1S/C13H18N2OS/c1-17-13-4-2-12(3-5-13)10-14-6-8-15(11-16)9-7-14/h2-5,11H,6-10H2,1H3
InChIKeyMQEOWSABRDMFFC-UHFFFAOYSA-N
XLogP1.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde (CID 783956) is 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde is CSc1ccc(CN2CCN(C=O)CC2)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde?
The InChIKey is MQEOWSABRDMFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-17-13-4-2-12(3-5-13)10-14-6-8-15(11-16)9-7-14/h2-5,11H,6-10H2,1H3.
What are the key properties of 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde?
4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde has a molecular weight of 250.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 783956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).