2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

C12H11N3OS2 — CID 106850703

IUPAC2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCSc1ccc(-c2noc(CSCC#N)n2)cc1
InChIInChI=1S/C12H11N3OS2/c1-17-10-4-2-9(3-5-10)12-14-11(16-15-12)8-18-7-6-13/h2-5H,7-8H2,1H3
InChIKeyCWHUENVBUOETHU-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.22
Rot. Bonds5

About 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 106850703) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID106850703
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC Name2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCSc1ccc(-c2noc(CSCC#N)n2)cc1
InChIInChI=1S/C12H11N3OS2/c1-17-10-4-2-9(3-5-10)12-14-11(16-15-12)8-18-7-6-13/h2-5H,7-8H2,1H3
InChIKeyCWHUENVBUOETHU-UHFFFAOYSA-N
XLogP3.22
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 104676934
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 103792256
2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525240
N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 106847348
4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106850702
N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 106847387
5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 106847359
2-(4-chlorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153712
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine
CID 43249391
2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525403
4-ethyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135922231
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594944

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 106850703) is 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is CSc1ccc(-c2noc(CSCC#N)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is CWHUENVBUOETHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c1-17-10-4-2-9(3-5-10)12-14-11(16-15-12)8-18-7-6-13/h2-5H,7-8H2,1H3.
What are the key properties of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 106850703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).