1,1-dimethoxybutyl thiocyanate

C7H13NO2S — CID 175033369

IUPAC1,1-dimethoxybutyl thiocyanate
SMILESCCCC(OC)(OC)SC#N
InChIInChI=1S/C7H13NO2S/c1-4-5-7(9-2,10-3)11-6-8/h4-5H2,1-3H3
InChIKeyQRYCOGDZVHTEDG-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.95
Rot. Bonds5

About 1,1-dimethoxybutyl thiocyanate

1,1-dimethoxybutyl thiocyanate (PubChem CID 175033369) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1,1-dimethoxybutyl thiocyanate.

Molecular Properties

Compound Name1,1-dimethoxybutyl thiocyanate
PubChem CID175033369
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1,1-dimethoxybutyl thiocyanate
SMILESCCCC(OC)(OC)SC#N
InChIInChI=1S/C7H13NO2S/c1-4-5-7(9-2,10-3)11-6-8/h4-5H2,1-3H3
InChIKeyQRYCOGDZVHTEDG-UHFFFAOYSA-N
XLogP1.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1,1-dimethoxybutyl thiocyanate?
The IUPAC name of 1,1-dimethoxybutyl thiocyanate (CID 175033369) is 1,1-dimethoxybutyl thiocyanate.
What is the SMILES notation for 1,1-dimethoxybutyl thiocyanate?
The canonical SMILES for 1,1-dimethoxybutyl thiocyanate is CCCC(OC)(OC)SC#N.
What is the InChIKey of 1,1-dimethoxybutyl thiocyanate?
The InChIKey is QRYCOGDZVHTEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-4-5-7(9-2,10-3)11-6-8/h4-5H2,1-3H3.
What are the key properties of 1,1-dimethoxybutyl thiocyanate?
1,1-dimethoxybutyl thiocyanate has a molecular weight of 175.25 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxybutyl thiocyanate is sourced from PubChem (CID 175033369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).