1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene

C11H12Cl3NO2S2 — CID 20544206

IUPAC1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene
SMILESCCCCSSc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO2S2/c1-2-3-6-18-19-10-5-4-8(15(16)17)7-9(10)11(12,13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyDRVMWCNGWNVMGQ-UHFFFAOYSA-N
MW360.72 g/mol
LogP5.96
Rot. Bonds6

About 1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene

1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene (PubChem CID 20544206) has the molecular formula C11H12Cl3NO2S2 and a molecular weight of 360.72 g/mol. Its IUPAC name is 1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene.

Molecular Properties

Compound Name1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene
PubChem CID20544206
Molecular FormulaC11H12Cl3NO2S2
Molecular Weight360.72 g/mol
Exact Mass358.94
IUPAC Name1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene
SMILESCCCCSSc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO2S2/c1-2-3-6-18-19-10-5-4-8(15(16)17)7-9(10)11(12,13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyDRVMWCNGWNVMGQ-UHFFFAOYSA-N
XLogP5.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.72
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene
CID 20544191
1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene
CID 88734126
2-butylsulfanyl-5-nitroaniline
CID 62508477
N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine
CID 23465361
2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one
CID 12763563
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
1-butylsulfanyl-4-nitrobenzene
CID 12617397
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole
CID 88753012
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9337150
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
2-(3-chloropropyl)-1-methylsulfanyl-4-nitrobenzene
CID 118831153

Frequently Asked Questions

What is the IUPAC name of 1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene?
The IUPAC name of 1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene (CID 20544206) is 1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene.
What is the SMILES notation for 1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene?
The canonical SMILES for 1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene is CCCCSSc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl.
What is the InChIKey of 1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene?
The InChIKey is DRVMWCNGWNVMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO2S2/c1-2-3-6-18-19-10-5-4-8(15(16)17)7-9(10)11(12,13)14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene?
1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene has a molecular weight of 360.72 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene is sourced from PubChem (CID 20544206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).