1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate

C8H10N2OS — CID 142354021

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate
SMILESCc1noc(C)c1C(C)SC#N
InChIInChI=1S/C8H10N2OS/c1-5-8(6(2)11-10-5)7(3)12-4-9/h7H,1-3H3
InChIKeyFUTOZUILWKODFF-UHFFFAOYSA-N
MW182.25 g/mol
LogP2.57
Rot. Bonds2

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate

1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate (PubChem CID 142354021) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate
PubChem CID142354021
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate
SMILESCc1noc(C)c1C(C)SC#N
InChIInChI=1S/C8H10N2OS/c1-5-8(6(2)11-10-5)7(3)12-4-9/h7H,1-3H3
InChIKeyFUTOZUILWKODFF-UHFFFAOYSA-N
XLogP2.57
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine;hydrochloride
CID 127263741
1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-yn-1-ol
CID 86720328
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-tri(propan-2-yl)silylprop-2-yn-1-ol
CID 71246816
2-cyano-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylbutanamide
CID 79236801
2-cyano-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pentanamide
CID 79236986
3,4,5-trimethyl-1,2-oxazole
CID 25375
5-amino-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]pyridine-3-carbonitrile
CID 103468728
4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile
CID 78961485
6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-2,2-dimethylhexanenitrile
CID 106709428
2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid
CID 162373151
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-oxopyrrolidine-3-carbonitrile
CID 79238048
3-cyano-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dipropylpropanamide
CID 82139200

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate (CID 142354021) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate is Cc1noc(C)c1C(C)SC#N.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate?
The InChIKey is FUTOZUILWKODFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-5-8(6(2)11-10-5)7(3)12-4-9/h7H,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate?
1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate has a molecular weight of 182.25 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate is sourced from PubChem (CID 142354021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).