3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile

C10H8N2OS — CID 2223769

IUPAC3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile
SMILESN#CCCn1c(=S)oc2ccccc21
InChIInChI=1S/C10H8N2OS/c11-6-3-7-12-8-4-1-2-5-9(8)13-10(12)14/h1-2,4-5H,3,7H2
InChIKeyOYWAZTQTBZTSAC-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.88
Rot. Bonds2

About 3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile

3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile (PubChem CID 2223769) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile
PubChem CID2223769
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile
SMILESN#CCCn1c(=S)oc2ccccc21
InChIInChI=1S/C10H8N2OS/c11-6-3-7-12-8-4-1-2-5-9(8)13-10(12)14/h1-2,4-5H,3,7H2
InChIKeyOYWAZTQTBZTSAC-UHFFFAOYSA-N
XLogP2.88
TPSA41.86 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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
1-morpholin-4-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one
CID 3705975
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile
CID 2809686
N-ethyl-N-phenyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 4660213
3-[(2-fluorophenyl)methyl]-1,3-benzoxazole-2-thione
CID 118430479
N-cyclohexyl-N-methyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 4133200
N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 15996984
3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]-1,3-benzoxazole-2-thione
CID 58763817
N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 938798
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 3235668
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 5249143
3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione
CID 2403182

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile?
The IUPAC name of 3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile (CID 2223769) is 3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile.
What is the SMILES notation for 3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile?
The canonical SMILES for 3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile is N#CCCn1c(=S)oc2ccccc21.
What is the InChIKey of 3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile?
The InChIKey is OYWAZTQTBZTSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c11-6-3-7-12-8-4-1-2-5-9(8)13-10(12)14/h1-2,4-5H,3,7H2.
What are the key properties of 3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile?
3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile has a molecular weight of 204.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile is sourced from PubChem (CID 2223769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).