(2-nitro-1-propylsulfanylethyl)benzene

C11H15NO2S — CID 102479939

IUPAC(2-nitro-1-propylsulfanylethyl)benzene
SMILESCCCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H15NO2S/c1-2-8-15-11(9-12(13)14)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyWUBZFDIMPSJPQD-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.15
Rot. Bonds6

About (2-nitro-1-propylsulfanylethyl)benzene

(2-nitro-1-propylsulfanylethyl)benzene (PubChem CID 102479939) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (2-nitro-1-propylsulfanylethyl)benzene.

Molecular Properties

Compound Name(2-nitro-1-propylsulfanylethyl)benzene
PubChem CID102479939
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(2-nitro-1-propylsulfanylethyl)benzene
SMILESCCCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H15NO2S/c1-2-8-15-11(9-12(13)14)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyWUBZFDIMPSJPQD-UHFFFAOYSA-N
XLogP3.15
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.15
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'}

Analyze (2-nitro-1-propylsulfanylethyl)benzene 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-2-phenylethane
CID 80208
2-Nitro-1-phenylpropane
CID 86546
1-Acetylthio-1-phenyl-2-nitroethane
CID 281443
1-(Methylsulfanyl)-4-(2-nitroethyl)benzene
CID 102472452
[(Z)-3-fluoro-1-nitrobut-2-en-2-yl]benzene
CID 134863119
(2-Nitrobutyl)benzene
CID 12328616
1-Nitro-3-phenylpropane
CID 562333
[(2R)-1-nitropropan-2-yl]benzene
CID 11355676
(3-Methyl-1-nitrobutan-2-yl)benzene
CID 11401292
Agn-PC-008edy
CID 11402698
(3-Nitroprop-1-en-2-yl)benzene
CID 14321245
2-[1-(2-Fluorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008577

Frequently Asked Questions

What is the IUPAC name of (2-nitro-1-propylsulfanylethyl)benzene?
The IUPAC name of (2-nitro-1-propylsulfanylethyl)benzene (CID 102479939) is (2-nitro-1-propylsulfanylethyl)benzene.
What is the SMILES notation for (2-nitro-1-propylsulfanylethyl)benzene?
The canonical SMILES for (2-nitro-1-propylsulfanylethyl)benzene is CCCSC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-nitro-1-propylsulfanylethyl)benzene?
The InChIKey is WUBZFDIMPSJPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-8-15-11(9-12(13)14)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3.
What are the key properties of (2-nitro-1-propylsulfanylethyl)benzene?
(2-nitro-1-propylsulfanylethyl)benzene has a molecular weight of 225.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-propylsulfanylethyl)benzene is sourced from PubChem (CID 102479939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).