(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile

C11H10N2OS — CID 134921533

IUPAC(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile
SMILESCN1/C(=C(/C#N)CS)Oc2ccccc21
InChIInChI=1S/C11H10N2OS/c1-13-9-4-2-3-5-10(9)14-11(13)8(6-12)7-15/h2-5,15H,7H2,1H3/b11-8+
InChIKeyWTYOTMHWSPRGJZ-DHZHZOJOSA-N
MW218.28 g/mol
LogP2.18
Rot. Bonds1

About (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile

(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile (PubChem CID 134921533) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile.

Molecular Properties

Compound Name(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile
PubChem CID134921533
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile
SMILESCN1/C(=C(/C#N)CS)Oc2ccccc21
InChIInChI=1S/C11H10N2OS/c1-13-9-4-2-3-5-10(9)14-11(13)8(6-12)7-15/h2-5,15H,7H2,1H3/b11-8+
InChIKeyWTYOTMHWSPRGJZ-DHZHZOJOSA-N
XLogP2.18
TPSA36.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile?
The IUPAC name of (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile (CID 134921533) is (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile.
What is the SMILES notation for (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile?
The canonical SMILES for (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile is CN1/C(=C(/C#N)CS)Oc2ccccc21.
What is the InChIKey of (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile?
The InChIKey is WTYOTMHWSPRGJZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-13-9-4-2-3-5-10(9)14-11(13)8(6-12)7-15/h2-5,15H,7H2,1H3/b11-8+.
What are the key properties of (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile?
(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile has a molecular weight of 218.28 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-3-sulfanylpropanenitrile is sourced from PubChem (CID 134921533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).