3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline

C13H10BrCl2NS — CID 82840673

IUPAC3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2c(Cl)cccc2Cl)c(Br)c1
InChIInChI=1S/C13H10BrCl2NS/c14-10-6-8(17)4-5-13(10)18-7-9-11(15)2-1-3-12(9)16/h1-6H,7,17H2
InChIKeyWLLDNKHVGSNHCI-UHFFFAOYSA-N
MW363.11 g/mol
LogP5.63
Rot. Bonds3

About 3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline

3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline (PubChem CID 82840673) has the molecular formula C13H10BrCl2NS and a molecular weight of 363.11 g/mol. Its IUPAC name is 3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline
PubChem CID82840673
Molecular FormulaC13H10BrCl2NS
Molecular Weight363.11 g/mol
Exact Mass360.91
IUPAC Name3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2c(Cl)cccc2Cl)c(Br)c1
InChIInChI=1S/C13H10BrCl2NS/c14-10-6-8(17)4-5-13(10)18-7-9-11(15)2-1-3-12(9)16/h1-6H,7,17H2
InChIKeyWLLDNKHVGSNHCI-UHFFFAOYSA-N
XLogP5.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.11
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea
CID 126519200
4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline
CID 63747345
6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903581
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
3-bromo-4-(quinolin-8-ylmethylsulfanyl)aniline
CID 82841915
3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline
CID 82841831
2-(4-amino-2-bromophenyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 82838713
3-bromo-4-(2-fluoroethylsulfanyl)aniline
CID 82841634
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027
4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457
3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 82838735

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline (CID 82840673) is 3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline is Nc1ccc(SCc2c(Cl)cccc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline?
The InChIKey is WLLDNKHVGSNHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NS/c14-10-6-8(17)4-5-13(10)18-7-9-11(15)2-1-3-12(9)16/h1-6H,7,17H2.
What are the key properties of 3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline?
3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline has a molecular weight of 363.11 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 82840673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).