(2-ethyloxolan-3-yl) thiocyanate

C7H11NOS — CID 15720835

IUPAC(2-ethyloxolan-3-yl) thiocyanate
SMILESCCC1OCCC1SC#N
InChIInChI=1S/C7H11NOS/c1-2-6-7(10-5-8)3-4-9-6/h6-7H,2-4H2,1H3
InChIKeyAQFIFETUURLJFO-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.77
Rot. Bonds2

About (2-ethyloxolan-3-yl) thiocyanate

(2-ethyloxolan-3-yl) thiocyanate (PubChem CID 15720835) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is (2-ethyloxolan-3-yl) thiocyanate.

Molecular Properties

Compound Name(2-ethyloxolan-3-yl) thiocyanate
PubChem CID15720835
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name(2-ethyloxolan-3-yl) thiocyanate
SMILESCCC1OCCC1SC#N
InChIInChI=1S/C7H11NOS/c1-2-6-7(10-5-8)3-4-9-6/h6-7H,2-4H2,1H3
InChIKeyAQFIFETUURLJFO-UHFFFAOYSA-N
XLogP1.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.77
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 (2-ethyloxolan-3-yl) thiocyanate?
The IUPAC name of (2-ethyloxolan-3-yl) thiocyanate (CID 15720835) is (2-ethyloxolan-3-yl) thiocyanate.
What is the SMILES notation for (2-ethyloxolan-3-yl) thiocyanate?
The canonical SMILES for (2-ethyloxolan-3-yl) thiocyanate is CCC1OCCC1SC#N.
What is the InChIKey of (2-ethyloxolan-3-yl) thiocyanate?
The InChIKey is AQFIFETUURLJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-2-6-7(10-5-8)3-4-9-6/h6-7H,2-4H2,1H3.
What are the key properties of (2-ethyloxolan-3-yl) thiocyanate?
(2-ethyloxolan-3-yl) thiocyanate has a molecular weight of 157.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyloxolan-3-yl) thiocyanate is sourced from PubChem (CID 15720835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).