2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline

C12H7Cl4NS — CID 90344489

IUPAC2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline
SMILESNc1c(Cl)cc(Sc2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C12H7Cl4NS/c13-7-2-1-3-8(14)12(7)18-6-4-9(15)11(17)10(16)5-6/h1-5H,17H2
InChIKeyIIRPPVSSBDCCAN-UHFFFAOYSA-N
MW339.07 g/mol
LogP6.03
Rot. Bonds2

About 2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline

2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline (PubChem CID 90344489) has the molecular formula C12H7Cl4NS and a molecular weight of 339.07 g/mol. Its IUPAC name is 2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline.

Molecular Properties

Compound Name2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline
PubChem CID90344489
Molecular FormulaC12H7Cl4NS
Molecular Weight339.07 g/mol
Exact Mass336.91
IUPAC Name2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline
SMILESNc1c(Cl)cc(Sc2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C12H7Cl4NS/c13-7-2-1-3-8(14)12(7)18-6-4-9(15)11(17)10(16)5-6/h1-5H,17H2
InChIKeyIIRPPVSSBDCCAN-UHFFFAOYSA-N
XLogP6.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.07
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline?
The IUPAC name of 2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline (CID 90344489) is 2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline.
What is the SMILES notation for 2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline?
The canonical SMILES for 2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline is Nc1c(Cl)cc(Sc2c(Cl)cccc2Cl)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline?
The InChIKey is IIRPPVSSBDCCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl4NS/c13-7-2-1-3-8(14)12(7)18-6-4-9(15)11(17)10(16)5-6/h1-5H,17H2.
What are the key properties of 2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline?
2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline has a molecular weight of 339.07 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(2,6-dichlorophenyl)sulfanylaniline is sourced from PubChem (CID 90344489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).