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

C6H6N2OS — CID 142354125

IUPAC(5-methyl-1,3-oxazol-2-yl)methyl thiocyanate
SMILESCc1cnc(CSC#N)o1
InChIInChI=1S/C6H6N2OS/c1-5-2-8-6(9-5)3-10-4-7/h2H,3H2,1H3
InChIKeyAEBOOSBPMPRMEJ-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.70
Rot. Bonds2

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

(5-methyl-1,3-oxazol-2-yl)methyl thiocyanate (PubChem CID 142354125) has the molecular formula C6H6N2OS and a molecular weight of 154.19 g/mol. Its IUPAC name is (5-methyl-1,3-oxazol-2-yl)methyl thiocyanate.

Molecular Properties

Compound Name(5-methyl-1,3-oxazol-2-yl)methyl thiocyanate
PubChem CID142354125
Molecular FormulaC6H6N2OS
Molecular Weight154.19 g/mol
Exact Mass154.02
IUPAC Name(5-methyl-1,3-oxazol-2-yl)methyl thiocyanate
SMILESCc1cnc(CSC#N)o1
InChIInChI=1S/C6H6N2OS/c1-5-2-8-6(9-5)3-10-4-7/h2H,3H2,1H3
InChIKeyAEBOOSBPMPRMEJ-UHFFFAOYSA-N
XLogP1.70
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.70
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

5-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-oxazole
CID 148627248
methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]cyanamide
CID 130627505
5-methyl-2-(oxan-4-ylsulfanylmethyl)-1,3-oxazole
CID 84590864
4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 113252142
5-methyl-2-(methylsulfonylmethyl)-1,3-oxazole
CID 117187897
2-(ethylsulfonylmethyl)-5-methyl-1,3-oxazole
CID 117187900
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3-oxazole
CID 99841806
2-(cyclobutylmethyl)-5-methyl-1,3-oxazole
CID 119055129
(5-methyl-1,3-oxazol-2-yl)cyanamide
CID 119091426
3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-phenylpropanenitrile
CID 106372447
1-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]cyclopropan-1-amine
CID 105433076
2-[2-hydroxyethyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]ethanol
CID 111487772

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3-oxazol-2-yl)methyl thiocyanate?
The IUPAC name of (5-methyl-1,3-oxazol-2-yl)methyl thiocyanate (CID 142354125) is (5-methyl-1,3-oxazol-2-yl)methyl thiocyanate.
What is the SMILES notation for (5-methyl-1,3-oxazol-2-yl)methyl thiocyanate?
The canonical SMILES for (5-methyl-1,3-oxazol-2-yl)methyl thiocyanate is Cc1cnc(CSC#N)o1.
What is the InChIKey of (5-methyl-1,3-oxazol-2-yl)methyl thiocyanate?
The InChIKey is AEBOOSBPMPRMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS/c1-5-2-8-6(9-5)3-10-4-7/h2H,3H2,1H3.
What are the key properties of (5-methyl-1,3-oxazol-2-yl)methyl thiocyanate?
(5-methyl-1,3-oxazol-2-yl)methyl thiocyanate has a molecular weight of 154.19 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3-oxazol-2-yl)methyl thiocyanate is sourced from PubChem (CID 142354125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).