2-phenyl-3-sulfanylideneprop-2-enenitrile

C9H5NS — CID 12552733

IUPAC2-phenyl-3-sulfanylideneprop-2-enenitrile
SMILESN#CC(=C=S)c1ccccc1
InChIInChI=1S/C9H5NS/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5H
InChIKeyYUVPXHFPSDJMBB-UHFFFAOYSA-N
MW159.21 g/mol
LogP2.19
Rot. Bonds1

About 2-phenyl-3-sulfanylideneprop-2-enenitrile

2-phenyl-3-sulfanylideneprop-2-enenitrile (PubChem CID 12552733) has the molecular formula C9H5NS and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-phenyl-3-sulfanylideneprop-2-enenitrile.

Molecular Properties

Compound Name2-phenyl-3-sulfanylideneprop-2-enenitrile
PubChem CID12552733
Molecular FormulaC9H5NS
Molecular Weight159.21 g/mol
Exact Mass159.01
IUPAC Name2-phenyl-3-sulfanylideneprop-2-enenitrile
SMILESN#CC(=C=S)c1ccccc1
InChIInChI=1S/C9H5NS/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5H
InChIKeyYUVPXHFPSDJMBB-UHFFFAOYSA-N
XLogP2.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-sulfanylideneprop-2-enenitrile?
The IUPAC name of 2-phenyl-3-sulfanylideneprop-2-enenitrile (CID 12552733) is 2-phenyl-3-sulfanylideneprop-2-enenitrile.
What is the SMILES notation for 2-phenyl-3-sulfanylideneprop-2-enenitrile?
The canonical SMILES for 2-phenyl-3-sulfanylideneprop-2-enenitrile is N#CC(=C=S)c1ccccc1.
What is the InChIKey of 2-phenyl-3-sulfanylideneprop-2-enenitrile?
The InChIKey is YUVPXHFPSDJMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NS/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5H.
What are the key properties of 2-phenyl-3-sulfanylideneprop-2-enenitrile?
2-phenyl-3-sulfanylideneprop-2-enenitrile has a molecular weight of 159.21 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-sulfanylideneprop-2-enenitrile is sourced from PubChem (CID 12552733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).