2-nitro-3-phenylsulfanylprop-2-enenitrile

C9H6N2O2S — CID 70514064

IUPAC2-nitro-3-phenylsulfanylprop-2-enenitrile
SMILESN#CC(=CSc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H6N2O2S/c10-6-8(11(12)13)7-14-9-4-2-1-3-5-9/h1-5,7H
InChIKeyMYNFPUDSXNAIOI-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.42
Rot. Bonds3

About 2-nitro-3-phenylsulfanylprop-2-enenitrile

2-nitro-3-phenylsulfanylprop-2-enenitrile (PubChem CID 70514064) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is 2-nitro-3-phenylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name2-nitro-3-phenylsulfanylprop-2-enenitrile
PubChem CID70514064
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name2-nitro-3-phenylsulfanylprop-2-enenitrile
SMILESN#CC(=CSc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H6N2O2S/c10-6-8(11(12)13)7-14-9-4-2-1-3-5-9/h1-5,7H
InChIKeyMYNFPUDSXNAIOI-UHFFFAOYSA-N
XLogP2.42
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitroprop-1-enylsulfanylbenzene
CID 73110356
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
3-(4-fluorophenyl)-2-nitroprop-2-enenitrile
CID 71333083
[(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate
CID 91715400
3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile
CID 138454450
[(Z)-2-nitro-1,2-diphenylethenyl] thiocyanate
CID 14814558
(Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile
CID 101045592
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 11087266
[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene
CID 125477364
formyl chloride;nitrobenzene;hydrate
CID 158709717

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-phenylsulfanylprop-2-enenitrile?
The IUPAC name of 2-nitro-3-phenylsulfanylprop-2-enenitrile (CID 70514064) is 2-nitro-3-phenylsulfanylprop-2-enenitrile.
What is the SMILES notation for 2-nitro-3-phenylsulfanylprop-2-enenitrile?
The canonical SMILES for 2-nitro-3-phenylsulfanylprop-2-enenitrile is N#CC(=CSc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-phenylsulfanylprop-2-enenitrile?
The InChIKey is MYNFPUDSXNAIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c10-6-8(11(12)13)7-14-9-4-2-1-3-5-9/h1-5,7H.
What are the key properties of 2-nitro-3-phenylsulfanylprop-2-enenitrile?
2-nitro-3-phenylsulfanylprop-2-enenitrile has a molecular weight of 206.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-phenylsulfanylprop-2-enenitrile is sourced from PubChem (CID 70514064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).