(5,5-dimethyloxolan-2-yl)methyl thiocyanate

C8H13NOS — CID 155418417

IUPAC(5,5-dimethyloxolan-2-yl)methyl thiocyanate
SMILESCC1(C)CCC(CSC#N)O1
InChIInChI=1S/C8H13NOS/c1-8(2)4-3-7(10-8)5-11-6-9/h7H,3-5H2,1-2H3
InChIKeyUSLKLPRJWLGYKS-UHFFFAOYSA-N
MW171.26 g/mol
LogP2.16
Rot. Bonds2

About (5,5-dimethyloxolan-2-yl)methyl thiocyanate

(5,5-dimethyloxolan-2-yl)methyl thiocyanate (PubChem CID 155418417) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is (5,5-dimethyloxolan-2-yl)methyl thiocyanate.

Molecular Properties

Compound Name(5,5-dimethyloxolan-2-yl)methyl thiocyanate
PubChem CID155418417
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name(5,5-dimethyloxolan-2-yl)methyl thiocyanate
SMILESCC1(C)CCC(CSC#N)O1
InChIInChI=1S/C8H13NOS/c1-8(2)4-3-7(10-8)5-11-6-9/h7H,3-5H2,1-2H3
InChIKeyUSLKLPRJWLGYKS-UHFFFAOYSA-N
XLogP2.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 52.16
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 (5,5-dimethyloxolan-2-yl)methyl thiocyanate?
The IUPAC name of (5,5-dimethyloxolan-2-yl)methyl thiocyanate (CID 155418417) is (5,5-dimethyloxolan-2-yl)methyl thiocyanate.
What is the SMILES notation for (5,5-dimethyloxolan-2-yl)methyl thiocyanate?
The canonical SMILES for (5,5-dimethyloxolan-2-yl)methyl thiocyanate is CC1(C)CCC(CSC#N)O1.
What is the InChIKey of (5,5-dimethyloxolan-2-yl)methyl thiocyanate?
The InChIKey is USLKLPRJWLGYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-8(2)4-3-7(10-8)5-11-6-9/h7H,3-5H2,1-2H3.
What are the key properties of (5,5-dimethyloxolan-2-yl)methyl thiocyanate?
(5,5-dimethyloxolan-2-yl)methyl thiocyanate has a molecular weight of 171.26 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyloxolan-2-yl)methyl thiocyanate is sourced from PubChem (CID 155418417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).