1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene

C12H5Cl4NO2S — CID 90344337

IUPAC1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)cc(Sc2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C12H5Cl4NO2S/c13-7-2-1-3-8(14)12(7)20-6-4-9(15)11(17(18)19)10(16)5-6/h1-5H
InChIKeyGTXBXOAOKZBKCP-UHFFFAOYSA-N
MW369.06 g/mol
LogP6.36
Rot. Bonds3

About 1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene

1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene (PubChem CID 90344337) has the molecular formula C12H5Cl4NO2S and a molecular weight of 369.06 g/mol. Its IUPAC name is 1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene
PubChem CID90344337
Molecular FormulaC12H5Cl4NO2S
Molecular Weight369.06 g/mol
Exact Mass366.88
IUPAC Name1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)cc(Sc2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C12H5Cl4NO2S/c13-7-2-1-3-8(14)12(7)20-6-4-9(15)11(17(18)19)10(16)5-6/h1-5H
InChIKeyGTXBXOAOKZBKCP-UHFFFAOYSA-N
XLogP6.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.06
LogP ≤ 56.36
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'}

Analyze 1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-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

1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
2-(4-chlorophenyl)sulfanyl-3-nitrophenol
CID 91875640
4-(3-chloro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 104838904
1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
CID 104839007
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid
CID 104835519
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene
CID 142190638
(3-chloro-2-nitrophenyl)methanamine;hydrochloride
CID 155970925
1-(2-bromoethyl)-3-chloro-2-nitrobenzene
CID 151932665

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene (CID 90344337) is 1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene is O=[N+]([O-])c1c(Cl)cc(Sc2c(Cl)cccc2Cl)cc1Cl.
What is the InChIKey of 1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene?
The InChIKey is GTXBXOAOKZBKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl4NO2S/c13-7-2-1-3-8(14)12(7)20-6-4-9(15)11(17(18)19)10(16)5-6/h1-5H.
What are the key properties of 1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene?
1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene has a molecular weight of 369.06 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 90344337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).