1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene

C10H11ClFNO2S — CID 66136311

IUPAC1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
SMILESCC(CCCl)Sc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H11ClFNO2S/c1-7(4-5-11)16-10-3-2-8(13(14)15)6-9(10)12/h2-3,6-7H,4-5H2,1H3
InChIKeyPVVKNSYKPYTPNI-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.84
Rot. Bonds5

About 1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene

1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene (PubChem CID 66136311) has the molecular formula C10H11ClFNO2S and a molecular weight of 263.72 g/mol. Its IUPAC name is 1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
PubChem CID66136311
Molecular FormulaC10H11ClFNO2S
Molecular Weight263.72 g/mol
Exact Mass263.02
IUPAC Name1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
SMILESCC(CCCl)Sc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H11ClFNO2S/c1-7(4-5-11)16-10-3-2-8(13(14)15)6-9(10)12/h2-3,6-7H,4-5H2,1H3
InChIKeyPVVKNSYKPYTPNI-UHFFFAOYSA-N
XLogP3.84
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.84
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-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-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-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 43123559
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
CID 66137883
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol
CID 66136319
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283
1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene
CID 104839292
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
2-(3-chloropropyl)-1-methylsulfanyl-4-nitrobenzene
CID 118831153
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
2-(2-fluoro-4-nitrophenyl)pentan-3-one
CID 63549818
N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
CID 106117689
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene?
The IUPAC name of 1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene (CID 66136311) is 1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene.
What is the SMILES notation for 1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene?
The canonical SMILES for 1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene is CC(CCCl)Sc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene?
The InChIKey is PVVKNSYKPYTPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2S/c1-7(4-5-11)16-10-3-2-8(13(14)15)6-9(10)12/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene?
1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene has a molecular weight of 263.72 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene is sourced from PubChem (CID 66136311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).