2-ethylhexyl thiocyanate

C9H17NS — CID 19049706

IUPAC2-ethylhexyl thiocyanate
SMILESCCCCC(CC)CSC#N
InChIInChI=1S/C9H17NS/c1-3-5-6-9(4-2)7-11-8-10/h9H,3-7H2,1-2H3
InChIKeyBFMMEUPSNMMHFF-UHFFFAOYSA-N
MW171.31 g/mol
LogP3.42
Rot. Bonds6

About 2-ethylhexyl thiocyanate

2-ethylhexyl thiocyanate (PubChem CID 19049706) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-ethylhexyl thiocyanate.

Molecular Properties

Compound Name2-ethylhexyl thiocyanate
PubChem CID19049706
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-ethylhexyl thiocyanate
SMILESCCCCC(CC)CSC#N
InChIInChI=1S/C9H17NS/c1-3-5-6-9(4-2)7-11-8-10/h9H,3-7H2,1-2H3
InChIKeyBFMMEUPSNMMHFF-UHFFFAOYSA-N
XLogP3.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethylhexyl thiocyanate?
The IUPAC name of 2-ethylhexyl thiocyanate (CID 19049706) is 2-ethylhexyl thiocyanate.
What is the SMILES notation for 2-ethylhexyl thiocyanate?
The canonical SMILES for 2-ethylhexyl thiocyanate is CCCCC(CC)CSC#N.
What is the InChIKey of 2-ethylhexyl thiocyanate?
The InChIKey is BFMMEUPSNMMHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-5-6-9(4-2)7-11-8-10/h9H,3-7H2,1-2H3.
What are the key properties of 2-ethylhexyl thiocyanate?
2-ethylhexyl thiocyanate has a molecular weight of 171.31 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl thiocyanate is sourced from PubChem (CID 19049706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).