2-nitroprop-1-enylsulfanylbenzene

C9H9NO2S — CID 73110356

IUPAC2-nitroprop-1-enylsulfanylbenzene
SMILESCC(=CSc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO2S/c1-8(10(11)12)7-13-9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyZZJFRYUCTKJSSX-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.92
Rot. Bonds3

About 2-nitroprop-1-enylsulfanylbenzene

2-nitroprop-1-enylsulfanylbenzene (PubChem CID 73110356) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-nitroprop-1-enylsulfanylbenzene.

Molecular Properties

Compound Name2-nitroprop-1-enylsulfanylbenzene
PubChem CID73110356
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-nitroprop-1-enylsulfanylbenzene
SMILESCC(=CSc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO2S/c1-8(10(11)12)7-13-9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyZZJFRYUCTKJSSX-UHFFFAOYSA-N
XLogP2.92
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-3-phenylsulfanylprop-2-enenitrile
CID 70514064
2-nitroprop-1-enylbenzene
CID 12807
[(Z)-3-nitro-1-phenylbut-2-enyl]benzene
CID 107293064
2-(2-nitroprop-1-enyl)benzoic acid
CID 54098405
methyl N-[(Z)-1-phenylsulfanylprop-1-en-2-yl]carbamate
CID 12963032
2-methylsulfanyl-N-phenyl-3-phenylsulfanylprop-2-enamide
CID 67544937
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene
CID 125477364
2-(2-nitroprop-1-enyl)-5-phenylthiophene
CID 68650604
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
[(Z)-1-nitrohex-1-enyl]sulfanylbenzene
CID 14006135

Frequently Asked Questions

What is the IUPAC name of 2-nitroprop-1-enylsulfanylbenzene?
The IUPAC name of 2-nitroprop-1-enylsulfanylbenzene (CID 73110356) is 2-nitroprop-1-enylsulfanylbenzene.
What is the SMILES notation for 2-nitroprop-1-enylsulfanylbenzene?
The canonical SMILES for 2-nitroprop-1-enylsulfanylbenzene is CC(=CSc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-nitroprop-1-enylsulfanylbenzene?
The InChIKey is ZZJFRYUCTKJSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-8(10(11)12)7-13-9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 2-nitroprop-1-enylsulfanylbenzene?
2-nitroprop-1-enylsulfanylbenzene has a molecular weight of 195.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroprop-1-enylsulfanylbenzene is sourced from PubChem (CID 73110356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).