(1-butoxy-1-ethoxyethyl) thiocyanate

C9H17NO2S — CID 88520477

IUPAC(1-butoxy-1-ethoxyethyl) thiocyanate
SMILESCCCCOC(C)(OCC)SC#N
InChIInChI=1S/C9H17NO2S/c1-4-6-7-12-9(3,11-5-2)13-8-10/h4-7H2,1-3H3
InChIKeyUHWPQDWJUAMFEM-UHFFFAOYSA-N
MW203.31 g/mol
LogP2.73
Rot. Bonds7

About (1-butoxy-1-ethoxyethyl) thiocyanate

(1-butoxy-1-ethoxyethyl) thiocyanate (PubChem CID 88520477) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (1-butoxy-1-ethoxyethyl) thiocyanate.

Molecular Properties

Compound Name(1-butoxy-1-ethoxyethyl) thiocyanate
PubChem CID88520477
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(1-butoxy-1-ethoxyethyl) thiocyanate
SMILESCCCCOC(C)(OCC)SC#N
InChIInChI=1S/C9H17NO2S/c1-4-6-7-12-9(3,11-5-2)13-8-10/h4-7H2,1-3H3
InChIKeyUHWPQDWJUAMFEM-UHFFFAOYSA-N
XLogP2.73
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butoxy-1-ethoxyethyl) thiocyanate?
The IUPAC name of (1-butoxy-1-ethoxyethyl) thiocyanate (CID 88520477) is (1-butoxy-1-ethoxyethyl) thiocyanate.
What is the SMILES notation for (1-butoxy-1-ethoxyethyl) thiocyanate?
The canonical SMILES for (1-butoxy-1-ethoxyethyl) thiocyanate is CCCCOC(C)(OCC)SC#N.
What is the InChIKey of (1-butoxy-1-ethoxyethyl) thiocyanate?
The InChIKey is UHWPQDWJUAMFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-6-7-12-9(3,11-5-2)13-8-10/h4-7H2,1-3H3.
What are the key properties of (1-butoxy-1-ethoxyethyl) thiocyanate?
(1-butoxy-1-ethoxyethyl) thiocyanate has a molecular weight of 203.31 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butoxy-1-ethoxyethyl) thiocyanate is sourced from PubChem (CID 88520477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).