1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene

C13H9Cl2NO2S — CID 43169240

IUPAC1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(CSc2ccccc2Cl)c1
InChIInChI=1S/C13H9Cl2NO2S/c14-11-6-5-10(16(17)18)7-9(11)8-19-13-4-2-1-3-12(13)15/h1-7H,8H2
InChIKeyDYASHBCRZITBLF-UHFFFAOYSA-N
MW314.19 g/mol
LogP5.19
Rot. Bonds4

About 1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene

1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene (PubChem CID 43169240) has the molecular formula C13H9Cl2NO2S and a molecular weight of 314.19 g/mol. Its IUPAC name is 1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
PubChem CID43169240
Molecular FormulaC13H9Cl2NO2S
Molecular Weight314.19 g/mol
Exact Mass312.97
IUPAC Name1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(CSc2ccccc2Cl)c1
InChIInChI=1S/C13H9Cl2NO2S/c14-11-6-5-10(16(17)18)7-9(11)8-19-13-4-2-1-3-12(13)15/h1-7H,8H2
InChIKeyDYASHBCRZITBLF-UHFFFAOYSA-N
XLogP5.19
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.19
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169241
1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350570
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
N-(2-chloro-5-nitrophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 3313199
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
CID 107747493
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921272
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene?
The IUPAC name of 1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene (CID 43169240) is 1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(Cl)c(CSc2ccccc2Cl)c1.
What is the InChIKey of 1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene?
The InChIKey is DYASHBCRZITBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2S/c14-11-6-5-10(16(17)18)7-9(11)8-19-13-4-2-1-3-12(13)15/h1-7H,8H2.
What are the key properties of 1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene?
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene has a molecular weight of 314.19 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene is sourced from PubChem (CID 43169240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).