2-(3-nitrophenyl)sulfanylpropanenitrile

C9H8N2O2S — CID 130608330

IUPAC2-(3-nitrophenyl)sulfanylpropanenitrile
SMILESCC(C#N)Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O2S/c1-7(6-10)14-9-4-2-3-8(5-9)11(12)13/h2-5,7H,1H3
InChIKeyKIWGEISEIBFMMV-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.60
Rot. Bonds3

About 2-(3-nitrophenyl)sulfanylpropanenitrile

2-(3-nitrophenyl)sulfanylpropanenitrile (PubChem CID 130608330) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-(3-nitrophenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-(3-nitrophenyl)sulfanylpropanenitrile
PubChem CID130608330
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name2-(3-nitrophenyl)sulfanylpropanenitrile
SMILESCC(C#N)Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O2S/c1-7(6-10)14-9-4-2-3-8(5-9)11(12)13/h2-5,7H,1H3
InChIKeyKIWGEISEIBFMMV-UHFFFAOYSA-N
XLogP2.60
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-nitrophenyl)sulfanylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
S-(3-nitrophenyl) methanethioate
CID 91545239
2-methyl-3-(3-nitrophenoxy)propanenitrile
CID 66524974
[2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
CID 87787300
2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid
CID 110823437
2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817247
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
(2S)-2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 129382605
2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 11391514

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)sulfanylpropanenitrile?
The IUPAC name of 2-(3-nitrophenyl)sulfanylpropanenitrile (CID 130608330) is 2-(3-nitrophenyl)sulfanylpropanenitrile.
What is the SMILES notation for 2-(3-nitrophenyl)sulfanylpropanenitrile?
The canonical SMILES for 2-(3-nitrophenyl)sulfanylpropanenitrile is CC(C#N)Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)sulfanylpropanenitrile?
The InChIKey is KIWGEISEIBFMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-7(6-10)14-9-4-2-3-8(5-9)11(12)13/h2-5,7H,1H3.
What are the key properties of 2-(3-nitrophenyl)sulfanylpropanenitrile?
2-(3-nitrophenyl)sulfanylpropanenitrile has a molecular weight of 208.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)sulfanylpropanenitrile is sourced from PubChem (CID 130608330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).