1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene

C10H11Cl2NO2S — CID 104839292

IUPAC1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene
SMILESCC(CCCl)Sc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H11Cl2NO2S/c1-7(5-6-11)16-9-4-2-3-8(12)10(9)13(14)15/h2-4,7H,5-6H2,1H3
InChIKeyUMDBXTBLYRFGAF-UHFFFAOYSA-N
MW280.18 g/mol
LogP4.36
Rot. Bonds5

About 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene

1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene (PubChem CID 104839292) has the molecular formula C10H11Cl2NO2S and a molecular weight of 280.18 g/mol. Its IUPAC name is 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene
PubChem CID104839292
Molecular FormulaC10H11Cl2NO2S
Molecular Weight280.18 g/mol
Exact Mass278.99
IUPAC Name1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene
SMILESCC(CCCl)Sc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H11Cl2NO2S/c1-7(5-6-11)16-9-4-2-3-8(12)10(9)13(14)15/h2-4,7H,5-6H2,1H3
InChIKeyUMDBXTBLYRFGAF-UHFFFAOYSA-N
XLogP4.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene 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

2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
CID 104835497
1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene
CID 104839253
2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine
CID 66137660
1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
CID 66136311
1-chloro-3-(3-chloropropyl)-2-nitrobenzene
CID 118807922
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
CID 66137883
3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile
CID 104719932
(3-butan-2-ylsulfanyl-2-nitrophenyl)hydrazine
CID 80925330
1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
CID 104835274
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene?
The IUPAC name of 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene (CID 104839292) is 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene.
What is the SMILES notation for 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene?
The canonical SMILES for 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene is CC(CCCl)Sc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene?
The InChIKey is UMDBXTBLYRFGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2S/c1-7(5-6-11)16-9-4-2-3-8(12)10(9)13(14)15/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene?
1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene has a molecular weight of 280.18 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene is sourced from PubChem (CID 104839292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).