3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline

C13H10Cl2N2O2S — CID 70150109

IUPAC3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline
SMILESCNc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2O2S/c1-16-8-2-4-12(10(14)6-8)20-13-5-3-9(17(18)19)7-11(13)15/h2-7,16H,1H3
InChIKeyCECOOISIBVTKRK-UHFFFAOYSA-N
MW329.21 g/mol
LogP5.09
Rot. Bonds4

About 3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline

3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline (PubChem CID 70150109) has the molecular formula C13H10Cl2N2O2S and a molecular weight of 329.21 g/mol. Its IUPAC name is 3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline.

Molecular Properties

Compound Name3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline
PubChem CID70150109
Molecular FormulaC13H10Cl2N2O2S
Molecular Weight329.21 g/mol
Exact Mass327.98
IUPAC Name3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline
SMILESCNc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2O2S/c1-16-8-2-4-12(10(14)6-8)20-13-5-3-9(17(18)19)7-11(13)15/h2-7,16H,1H3
InChIKeyCECOOISIBVTKRK-UHFFFAOYSA-N
XLogP5.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.21
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline?
The IUPAC name of 3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline (CID 70150109) is 3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline.
What is the SMILES notation for 3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline?
The canonical SMILES for 3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline is CNc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline?
The InChIKey is CECOOISIBVTKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2S/c1-16-8-2-4-12(10(14)6-8)20-13-5-3-9(17(18)19)7-11(13)15/h2-7,16H,1H3.
What are the key properties of 3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline?
3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline has a molecular weight of 329.21 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline is sourced from PubChem (CID 70150109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).