4-methylsulfanylpiperidine-1-carbaldehyde

C7H13NOS — CID 87835944

IUPAC4-methylsulfanylpiperidine-1-carbaldehyde
SMILESCSC1CCN(C=O)CC1
InChIInChI=1S/C7H13NOS/c1-10-7-2-4-8(6-9)5-3-7/h6-7H,2-5H2,1H3
InChIKeyPSNBWAMCQWIHTB-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.97
Rot. Bonds2

About 4-methylsulfanylpiperidine-1-carbaldehyde

4-methylsulfanylpiperidine-1-carbaldehyde (PubChem CID 87835944) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 4-methylsulfanylpiperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-methylsulfanylpiperidine-1-carbaldehyde
PubChem CID87835944
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name4-methylsulfanylpiperidine-1-carbaldehyde
SMILESCSC1CCN(C=O)CC1
InChIInChI=1S/C7H13NOS/c1-10-7-2-4-8(6-9)5-3-7/h6-7H,2-5H2,1H3
InChIKeyPSNBWAMCQWIHTB-UHFFFAOYSA-N
XLogP0.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylsulfanylpiperidine-1-carbaldehyde?
The IUPAC name of 4-methylsulfanylpiperidine-1-carbaldehyde (CID 87835944) is 4-methylsulfanylpiperidine-1-carbaldehyde.
What is the SMILES notation for 4-methylsulfanylpiperidine-1-carbaldehyde?
The canonical SMILES for 4-methylsulfanylpiperidine-1-carbaldehyde is CSC1CCN(C=O)CC1.
What is the InChIKey of 4-methylsulfanylpiperidine-1-carbaldehyde?
The InChIKey is PSNBWAMCQWIHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-10-7-2-4-8(6-9)5-3-7/h6-7H,2-5H2,1H3.
What are the key properties of 4-methylsulfanylpiperidine-1-carbaldehyde?
4-methylsulfanylpiperidine-1-carbaldehyde has a molecular weight of 159.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylpiperidine-1-carbaldehyde is sourced from PubChem (CID 87835944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).