3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile

C10H6N2OS — CID 106798998

IUPAC3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile
SMILESN#Cc1cccc(-c2coc(=S)[nH]2)c1
InChIInChI=1S/C10H6N2OS/c11-5-7-2-1-3-8(4-7)9-6-13-10(14)12-9/h1-4,6H,(H,12,14)
InChIKeyMYDIWEGOXUMNLQ-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.88
Rot. Bonds1

About 3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile

3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile (PubChem CID 106798998) has the molecular formula C10H6N2OS and a molecular weight of 202.24 g/mol. Its IUPAC name is 3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile
PubChem CID106798998
Molecular FormulaC10H6N2OS
Molecular Weight202.24 g/mol
Exact Mass202.02
IUPAC Name3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile
SMILESN#Cc1cccc(-c2coc(=S)[nH]2)c1
InChIInChI=1S/C10H6N2OS/c11-5-7-2-1-3-8(4-7)9-6-13-10(14)12-9/h1-4,6H,(H,12,14)
InChIKeyMYDIWEGOXUMNLQ-UHFFFAOYSA-N
XLogP2.88
TPSA52.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile
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3-(2,6-dibromophenyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile?
The IUPAC name of 3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile (CID 106798998) is 3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile.
What is the SMILES notation for 3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile?
The canonical SMILES for 3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile is N#Cc1cccc(-c2coc(=S)[nH]2)c1.
What is the InChIKey of 3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile?
The InChIKey is MYDIWEGOXUMNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2OS/c11-5-7-2-1-3-8(4-7)9-6-13-10(14)12-9/h1-4,6H,(H,12,14).
What are the key properties of 3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile?
3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile has a molecular weight of 202.24 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile is sourced from PubChem (CID 106798998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).