2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde

C12H16N2OS — CID 157268238

IUPAC2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde
SMILESCSc1cccc(N2CCNCC2)c1C=O
InChIInChI=1S/C12H16N2OS/c1-16-12-4-2-3-11(10(12)9-15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
InChIKeyWOCLAFMJUGJPOK-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.63
Rot. Bonds3

About 2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde

2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde (PubChem CID 157268238) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde.

Molecular Properties

Compound Name2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde
PubChem CID157268238
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde
SMILESCSc1cccc(N2CCNCC2)c1C=O
InChIInChI=1S/C12H16N2OS/c1-16-12-4-2-3-11(10(12)9-15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
InChIKeyWOCLAFMJUGJPOK-UHFFFAOYSA-N
XLogP1.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
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 2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde?
The IUPAC name of 2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde (CID 157268238) is 2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde.
What is the SMILES notation for 2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde?
The canonical SMILES for 2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde is CSc1cccc(N2CCNCC2)c1C=O.
What is the InChIKey of 2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde?
The InChIKey is WOCLAFMJUGJPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-16-12-4-2-3-11(10(12)9-15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3.
What are the key properties of 2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde?
2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde has a molecular weight of 236.34 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde is sourced from PubChem (CID 157268238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).