1-(dichloromethylsulfanyl)-4-nitrobenzene

C7H5Cl2NO2S — CID 21224746

IUPAC1-(dichloromethylsulfanyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SC(Cl)Cl)cc1
InChIInChI=1S/C7H5Cl2NO2S/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H
InChIKeyVMBWIRXWFMPRKV-UHFFFAOYSA-N
MW238.10 g/mol
LogP3.45
Rot. Bonds3

About 1-(dichloromethylsulfanyl)-4-nitrobenzene

1-(dichloromethylsulfanyl)-4-nitrobenzene (PubChem CID 21224746) has the molecular formula C7H5Cl2NO2S and a molecular weight of 238.10 g/mol. Its IUPAC name is 1-(dichloromethylsulfanyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(dichloromethylsulfanyl)-4-nitrobenzene
PubChem CID21224746
Molecular FormulaC7H5Cl2NO2S
Molecular Weight238.10 g/mol
Exact Mass236.94
IUPAC Name1-(dichloromethylsulfanyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SC(Cl)Cl)cc1
InChIInChI=1S/C7H5Cl2NO2S/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H
InChIKeyVMBWIRXWFMPRKV-UHFFFAOYSA-N
XLogP3.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.10
LogP ≤ 53.45
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'}

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Related Compounds

1,4-bis(dichloromethylsulfanyl)benzene
CID 21224776
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
1-benzhydrylsulfanyl-4-nitrobenzene
CID 13441774
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
4-[1-(4-nitrophenyl)sulfanylethyl]morpholine
CID 19779513
1-ethynylsulfanyl-4-nitrobenzene
CID 69460763
1-nitro-4-(propan-2-yldisulfanyl)benzene
CID 25001881
1-(4-nitrophenyl)sulfanylpyrrolidine
CID 23789831
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105

Frequently Asked Questions

What is the IUPAC name of 1-(dichloromethylsulfanyl)-4-nitrobenzene?
The IUPAC name of 1-(dichloromethylsulfanyl)-4-nitrobenzene (CID 21224746) is 1-(dichloromethylsulfanyl)-4-nitrobenzene.
What is the SMILES notation for 1-(dichloromethylsulfanyl)-4-nitrobenzene?
The canonical SMILES for 1-(dichloromethylsulfanyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(SC(Cl)Cl)cc1.
What is the InChIKey of 1-(dichloromethylsulfanyl)-4-nitrobenzene?
The InChIKey is VMBWIRXWFMPRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO2S/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H.
What are the key properties of 1-(dichloromethylsulfanyl)-4-nitrobenzene?
1-(dichloromethylsulfanyl)-4-nitrobenzene has a molecular weight of 238.10 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dichloromethylsulfanyl)-4-nitrobenzene is sourced from PubChem (CID 21224746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).