2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile

C9H6N2OS — CID 2819294

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile
SMILESN#CCSc1nc2ccccc2o1
InChIInChI=1S/C9H6N2OS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,6H2
InChIKeyVWAKZRVRLFIMDU-UHFFFAOYSA-N
MW190.23 g/mol
LogP2.44
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile

2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile (PubChem CID 2819294) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile
PubChem CID2819294
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile
SMILESN#CCSc1nc2ccccc2o1
InChIInChI=1S/C9H6N2OS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,6H2
InChIKeyVWAKZRVRLFIMDU-UHFFFAOYSA-N
XLogP2.44
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile (CID 2819294) is 2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile is N#CCSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile?
The InChIKey is VWAKZRVRLFIMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,6H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile?
2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile has a molecular weight of 190.23 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile is sourced from PubChem (CID 2819294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).