2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile

C10H8N2OS — CID 118826284

IUPAC2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile
SMILESCSc1nc2cc(CC#N)ccc2o1
InChIInChI=1S/C10H8N2OS/c1-14-10-12-8-6-7(4-5-11)2-3-9(8)13-10/h2-3,6H,4H2,1H3
InChIKeyDZPAARBPYVVBHJ-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.62
Rot. Bonds2

About 2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile

2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile (PubChem CID 118826284) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile
PubChem CID118826284
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile
SMILESCSc1nc2cc(CC#N)ccc2o1
InChIInChI=1S/C10H8N2OS/c1-14-10-12-8-6-7(4-5-11)2-3-9(8)13-10/h2-3,6H,4H2,1H3
InChIKeyDZPAARBPYVVBHJ-UHFFFAOYSA-N
XLogP2.62
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile?
The IUPAC name of 2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile (CID 118826284) is 2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile.
What is the SMILES notation for 2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile?
The canonical SMILES for 2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile is CSc1nc2cc(CC#N)ccc2o1.
What is the InChIKey of 2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile?
The InChIKey is DZPAARBPYVVBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c1-14-10-12-8-6-7(4-5-11)2-3-9(8)13-10/h2-3,6H,4H2,1H3.
What are the key properties of 2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile?
2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile is sourced from PubChem (CID 118826284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).