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

C7H8N2OS — CID 134132278

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate
SMILESCc1noc(C)c1CSC#N
InChIInChI=1S/C7H8N2OS/c1-5-7(3-11-4-8)6(2)10-9-5/h3H2,1-2H3
InChIKeySHGIIRDFTATRQB-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.01
Rot. Bonds2

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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate (PubChem CID 134132278) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate
PubChem CID134132278
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate
SMILESCc1noc(C)c1CSC#N
InChIInChI=1S/C7H8N2OS/c1-5-7(3-11-4-8)6(2)10-9-5/h3H2,1-2H3
InChIKeySHGIIRDFTATRQB-UHFFFAOYSA-N
XLogP2.01
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.01
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

3,4,5-Trimethylisoxazole
CID 25375
2-{[(Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}acetic acid
CID 2106598
4-Ethynyl-3,5-dimethyl-1,2-oxazole
CID 53426609
3,5-Dimethylisoxazole-4-carbonitrile
CID 2776140
(Dimethyl-1,2-oxazol-4-yl)methanamine
CID 11018874
2-(Dimethyl-1,2-oxazol-4-yl)acetonitrile
CID 13792858
2-(3,5-Dimethyl-1,2-oxazol-4-yl)ethane-1-thiol
CID 25219629
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl selenocyanate
CID 134153821
4-(Bromomethyl)-3,5-dimethyl-1,2-oxazole
CID 12793289
1-(3,5-Dimethylisoxazol-4-Yl)Methanamine Hydrochloride
CID 45782704
{[(Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}methanimidamide hydrochloride
CID 45791545
5-(Difluoromethyl)-3,4-dimethyl-1,2-oxazole
CID 90397373

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate (CID 134132278) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate is Cc1noc(C)c1CSC#N.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate?
The InChIKey is SHGIIRDFTATRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-5-7(3-11-4-8)6(2)10-9-5/h3H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate has a molecular weight of 168.22 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl thiocyanate is sourced from PubChem (CID 134132278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).