N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline

C10H13Cl2FN2O2S2 — CID 118399669

IUPACN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline
SMILESCc1ccc(N(SOON(C)C)SC(F)(Cl)Cl)cc1
InChIInChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19-17-16-14(2)3/h4-7H,1-3H3
InChIKeyLBZMUNOPUVZXIH-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.50
Rot. Bonds7

About N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline

N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline (PubChem CID 118399669) has the molecular formula C10H13Cl2FN2O2S2 and a molecular weight of 347.26 g/mol. Its IUPAC name is N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline.

Molecular Properties

Compound NameN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline
PubChem CID118399669
Molecular FormulaC10H13Cl2FN2O2S2
Molecular Weight347.26 g/mol
Exact Mass345.98
IUPAC NameN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline
SMILESCc1ccc(N(SOON(C)C)SC(F)(Cl)Cl)cc1
InChIInChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19-17-16-14(2)3/h4-7H,1-3H3
InChIKeyLBZMUNOPUVZXIH-UHFFFAOYSA-N
XLogP4.50
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', '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 N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline?
The IUPAC name of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline (CID 118399669) is N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline.
What is the SMILES notation for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline?
The canonical SMILES for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline is Cc1ccc(N(SOON(C)C)SC(F)(Cl)Cl)cc1.
What is the InChIKey of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline?
The InChIKey is LBZMUNOPUVZXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19-17-16-14(2)3/h4-7H,1-3H3.
What are the key properties of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline?
N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline has a molecular weight of 347.26 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylaminoperoxysulfanyl)-4-methylaniline is sourced from PubChem (CID 118399669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).