S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine

C14H13Cl3N2S2 — CID 143826058

IUPACS-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine
SMILESNSc1ccc(Cl)cc1NSCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl3N2S2/c15-10-2-4-14(21-18)13(8-10)19-20-6-5-9-1-3-11(16)12(17)7-9/h1-4,7-8,19H,5-6,18H2
InChIKeyKEBBVIZEEROOBO-UHFFFAOYSA-N
MW379.77 g/mol
LogP5.92
Rot. Bonds6

About S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine

S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine (PubChem CID 143826058) has the molecular formula C14H13Cl3N2S2 and a molecular weight of 379.77 g/mol. Its IUPAC name is S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine
PubChem CID143826058
Molecular FormulaC14H13Cl3N2S2
Molecular Weight379.77 g/mol
Exact Mass377.96
IUPAC NameS-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine
SMILESNSc1ccc(Cl)cc1NSCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl3N2S2/c15-10-2-4-14(21-18)13(8-10)19-20-6-5-9-1-3-11(16)12(17)7-9/h1-4,7-8,19H,5-6,18H2
InChIKeyKEBBVIZEEROOBO-UHFFFAOYSA-N
XLogP5.92
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.77
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine (CID 143826058) is S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine is NSc1ccc(Cl)cc1NSCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine?
The InChIKey is KEBBVIZEEROOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2S2/c15-10-2-4-14(21-18)13(8-10)19-20-6-5-9-1-3-11(16)12(17)7-9/h1-4,7-8,19H,5-6,18H2.
What are the key properties of S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine?
S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine has a molecular weight of 379.77 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-chloro-2-[2-(3,4-dichlorophenyl)ethylsulfanylamino]phenyl]thiohydroxylamine is sourced from PubChem (CID 143826058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).