4-propan-2-ylsulfanylpiperidine-1-carbonitrile

C9H16N2S — CID 130905476

IUPAC4-propan-2-ylsulfanylpiperidine-1-carbonitrile
SMILESCC(C)SC1CCN(C#N)CC1
InChIInChI=1S/C9H16N2S/c1-8(2)12-9-3-5-11(7-10)6-4-9/h8-9H,3-6H2,1-2H3
InChIKeyGAKPOUSARTXIMV-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.07
Rot. Bonds2

About 4-propan-2-ylsulfanylpiperidine-1-carbonitrile

4-propan-2-ylsulfanylpiperidine-1-carbonitrile (PubChem CID 130905476) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 4-propan-2-ylsulfanylpiperidine-1-carbonitrile.

Molecular Properties

Compound Name4-propan-2-ylsulfanylpiperidine-1-carbonitrile
PubChem CID130905476
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name4-propan-2-ylsulfanylpiperidine-1-carbonitrile
SMILESCC(C)SC1CCN(C#N)CC1
InChIInChI=1S/C9H16N2S/c1-8(2)12-9-3-5-11(7-10)6-4-9/h8-9H,3-6H2,1-2H3
InChIKeyGAKPOUSARTXIMV-UHFFFAOYSA-N
XLogP2.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfanylpiperidine-1-carbonitrile?
The IUPAC name of 4-propan-2-ylsulfanylpiperidine-1-carbonitrile (CID 130905476) is 4-propan-2-ylsulfanylpiperidine-1-carbonitrile.
What is the SMILES notation for 4-propan-2-ylsulfanylpiperidine-1-carbonitrile?
The canonical SMILES for 4-propan-2-ylsulfanylpiperidine-1-carbonitrile is CC(C)SC1CCN(C#N)CC1.
What is the InChIKey of 4-propan-2-ylsulfanylpiperidine-1-carbonitrile?
The InChIKey is GAKPOUSARTXIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-8(2)12-9-3-5-11(7-10)6-4-9/h8-9H,3-6H2,1-2H3.
What are the key properties of 4-propan-2-ylsulfanylpiperidine-1-carbonitrile?
4-propan-2-ylsulfanylpiperidine-1-carbonitrile has a molecular weight of 184.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfanylpiperidine-1-carbonitrile is sourced from PubChem (CID 130905476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).