2-cyclopentylacetyl isothiocyanate

C8H11NOS — CID 16772803

IUPAC2-cyclopentylacetyl isothiocyanate
SMILESO=C(CC1CCCC1)N=C=S
InChIInChI=1S/C8H11NOS/c10-8(9-6-11)5-7-3-1-2-4-7/h7H,1-5H2
InChIKeyIJJIFRMFKUTURO-UHFFFAOYSA-N
MW169.25 g/mol
LogP2.20
Rot. Bonds2

About 2-cyclopentylacetyl isothiocyanate

2-cyclopentylacetyl isothiocyanate (PubChem CID 16772803) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-cyclopentylacetyl isothiocyanate.

Molecular Properties

Compound Name2-cyclopentylacetyl isothiocyanate
PubChem CID16772803
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name2-cyclopentylacetyl isothiocyanate
SMILESO=C(CC1CCCC1)N=C=S
InChIInChI=1S/C8H11NOS/c10-8(9-6-11)5-7-3-1-2-4-7/h7H,1-5H2
InChIKeyIJJIFRMFKUTURO-UHFFFAOYSA-N
XLogP2.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylacetyl isothiocyanate?
The IUPAC name of 2-cyclopentylacetyl isothiocyanate (CID 16772803) is 2-cyclopentylacetyl isothiocyanate.
What is the SMILES notation for 2-cyclopentylacetyl isothiocyanate?
The canonical SMILES for 2-cyclopentylacetyl isothiocyanate is O=C(CC1CCCC1)N=C=S.
What is the InChIKey of 2-cyclopentylacetyl isothiocyanate?
The InChIKey is IJJIFRMFKUTURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c10-8(9-6-11)5-7-3-1-2-4-7/h7H,1-5H2.
What are the key properties of 2-cyclopentylacetyl isothiocyanate?
2-cyclopentylacetyl isothiocyanate has a molecular weight of 169.25 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylacetyl isothiocyanate is sourced from PubChem (CID 16772803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).