3-ethenylsulfanyl-4-formylbenzonitrile

C10H7NOS — CID 145008116

IUPAC3-ethenylsulfanyl-4-formylbenzonitrile
SMILESC=CSc1cc(C#N)ccc1C=O
InChIInChI=1S/C10H7NOS/c1-2-13-10-5-8(6-11)3-4-9(10)7-12/h2-5,7H,1H2
InChIKeyPMYRKAWAPVSGFO-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.61
Rot. Bonds3

About 3-ethenylsulfanyl-4-formylbenzonitrile

3-ethenylsulfanyl-4-formylbenzonitrile (PubChem CID 145008116) has the molecular formula C10H7NOS and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-ethenylsulfanyl-4-formylbenzonitrile.

Molecular Properties

Compound Name3-ethenylsulfanyl-4-formylbenzonitrile
PubChem CID145008116
Molecular FormulaC10H7NOS
Molecular Weight189.24 g/mol
Exact Mass189.02
IUPAC Name3-ethenylsulfanyl-4-formylbenzonitrile
SMILESC=CSc1cc(C#N)ccc1C=O
InChIInChI=1S/C10H7NOS/c1-2-13-10-5-8(6-11)3-4-9(10)7-12/h2-5,7H,1H2
InChIKeyPMYRKAWAPVSGFO-UHFFFAOYSA-N
XLogP2.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-formylbenzonitrile
CID 20510518
3-formyl-4-hydroxybenzonitrile
CID 11789350
5-cyano-2-formylbenzoic acid
CID 130827836
4-formyl-3-thiophen-2-ylbenzonitrile
CID 54376113
3-[(E)-but-1-enyl]-4-formylbenzonitrile
CID 145008151
3-(4-fluorophenyl)-4-formylbenzonitrile
CID 102284559
2,3-dimethylquinoxaline-6-carbonitrile
CID 45099880
(2-formylphenyl) thiocyanate
CID 3613564
3-formyl-4-(2-methylpropoxy)benzonitrile
CID 66553606
3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile
CID 126636524
4-(4-chlorophenyl)-3-formylbenzonitrile
CID 175454533
2-formyl-3H-benzimidazole-5-carbonitrile
CID 72942417

Frequently Asked Questions

What is the IUPAC name of 3-ethenylsulfanyl-4-formylbenzonitrile?
The IUPAC name of 3-ethenylsulfanyl-4-formylbenzonitrile (CID 145008116) is 3-ethenylsulfanyl-4-formylbenzonitrile.
What is the SMILES notation for 3-ethenylsulfanyl-4-formylbenzonitrile?
The canonical SMILES for 3-ethenylsulfanyl-4-formylbenzonitrile is C=CSc1cc(C#N)ccc1C=O.
What is the InChIKey of 3-ethenylsulfanyl-4-formylbenzonitrile?
The InChIKey is PMYRKAWAPVSGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS/c1-2-13-10-5-8(6-11)3-4-9(10)7-12/h2-5,7H,1H2.
What are the key properties of 3-ethenylsulfanyl-4-formylbenzonitrile?
3-ethenylsulfanyl-4-formylbenzonitrile has a molecular weight of 189.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylsulfanyl-4-formylbenzonitrile is sourced from PubChem (CID 145008116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).