4-pyrrolidin-1-ylbutyl thiocyanate

C9H16N2S — CID 89174726

IUPAC4-pyrrolidin-1-ylbutyl thiocyanate
SMILESN#CSCCCCN1CCCC1
InChIInChI=1S/C9H16N2S/c10-9-12-8-4-3-7-11-5-1-2-6-11/h1-8H2
InChIKeyKWJWFXVVEORQAI-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.08
Rot. Bonds5

About 4-pyrrolidin-1-ylbutyl thiocyanate

4-pyrrolidin-1-ylbutyl thiocyanate (PubChem CID 89174726) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylbutyl thiocyanate.

Molecular Properties

Compound Name4-pyrrolidin-1-ylbutyl thiocyanate
PubChem CID89174726
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name4-pyrrolidin-1-ylbutyl thiocyanate
SMILESN#CSCCCCN1CCCC1
InChIInChI=1S/C9H16N2S/c10-9-12-8-4-3-7-11-5-1-2-6-11/h1-8H2
InChIKeyKWJWFXVVEORQAI-UHFFFAOYSA-N
XLogP2.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylbutyl thiocyanate?
The IUPAC name of 4-pyrrolidin-1-ylbutyl thiocyanate (CID 89174726) is 4-pyrrolidin-1-ylbutyl thiocyanate.
What is the SMILES notation for 4-pyrrolidin-1-ylbutyl thiocyanate?
The canonical SMILES for 4-pyrrolidin-1-ylbutyl thiocyanate is N#CSCCCCN1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-ylbutyl thiocyanate?
The InChIKey is KWJWFXVVEORQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c10-9-12-8-4-3-7-11-5-1-2-6-11/h1-8H2.
What are the key properties of 4-pyrrolidin-1-ylbutyl thiocyanate?
4-pyrrolidin-1-ylbutyl thiocyanate has a molecular weight of 184.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylbutyl thiocyanate is sourced from PubChem (CID 89174726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).