4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene

C10H10Cl3NO2S2 — CID 20544191

IUPAC4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene
SMILESCC(C)SSc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NO2S2/c1-6(2)17-18-9-4-3-7(14(15)16)5-8(9)10(11,12)13/h3-6H,1-2H3
InChIKeyAHXREYZWXIYBDX-UHFFFAOYSA-N
MW346.69 g/mol
LogP5.57
Rot. Bonds4

About 4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene

4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene (PubChem CID 20544191) has the molecular formula C10H10Cl3NO2S2 and a molecular weight of 346.69 g/mol. Its IUPAC name is 4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene.

Molecular Properties

Compound Name4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene
PubChem CID20544191
Molecular FormulaC10H10Cl3NO2S2
Molecular Weight346.69 g/mol
Exact Mass344.92
IUPAC Name4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene
SMILESCC(C)SSc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NO2S2/c1-6(2)17-18-9-4-3-7(14(15)16)5-8(9)10(11,12)13/h3-6H,1-2H3
InChIKeyAHXREYZWXIYBDX-UHFFFAOYSA-N
XLogP5.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.69
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene
CID 20544206
1-nitro-4-(propan-2-yldisulfanyl)benzene
CID 25001881
2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one
CID 12763563
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine
CID 23465361
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene
CID 88734126
1-[5-chloro-2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]phenyl]-4,5-dihydroimidazole
CID 88753012
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
CID 66136311
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
2-(3-chloropropyl)-1-methylsulfanyl-4-nitrobenzene
CID 118831153

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene?
The IUPAC name of 4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene (CID 20544191) is 4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene.
What is the SMILES notation for 4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene?
The canonical SMILES for 4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene is CC(C)SSc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl.
What is the InChIKey of 4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene?
The InChIKey is AHXREYZWXIYBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NO2S2/c1-6(2)17-18-9-4-3-7(14(15)16)5-8(9)10(11,12)13/h3-6H,1-2H3.
What are the key properties of 4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene?
4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene has a molecular weight of 346.69 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene is sourced from PubChem (CID 20544191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).