4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline

C9H8Cl5NS — CID 177414419

IUPAC4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline
SMILESCc1ccc(NSC(Cl)(Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H8Cl5NS/c1-6-2-4-7(5-3-6)15-16-9(13,14)8(10,11)12/h2-5,15H,1H3
InChIKeyCXXMZLCFAPZVRR-UHFFFAOYSA-N
MW339.50 g/mol
LogP5.56
Rot. Bonds3

About 4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline

4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline (PubChem CID 177414419) has the molecular formula C9H8Cl5NS and a molecular weight of 339.50 g/mol. Its IUPAC name is 4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline.

Molecular Properties

Compound Name4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline
PubChem CID177414419
Molecular FormulaC9H8Cl5NS
Molecular Weight339.50 g/mol
Exact Mass336.88
IUPAC Name4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline
SMILESCc1ccc(NSC(Cl)(Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H8Cl5NS/c1-6-2-4-7(5-3-6)15-16-9(13,14)8(10,11)12/h2-5,15H,1H3
InChIKeyCXXMZLCFAPZVRR-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline?
The IUPAC name of 4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline (CID 177414419) is 4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline.
What is the SMILES notation for 4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline?
The canonical SMILES for 4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline is Cc1ccc(NSC(Cl)(Cl)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline?
The InChIKey is CXXMZLCFAPZVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl5NS/c1-6-2-4-7(5-3-6)15-16-9(13,14)8(10,11)12/h2-5,15H,1H3.
What are the key properties of 4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline?
4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline has a molecular weight of 339.50 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1,1,2,2,2-pentachloroethylsulfanyl)aniline is sourced from PubChem (CID 177414419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).