2-[(3,5-dibromophenyl)methylsulfanyl]aniline

C13H11Br2NS — CID 54585605

IUPAC2-[(3,5-dibromophenyl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1cc(Br)cc(Br)c1
InChIInChI=1S/C13H11Br2NS/c14-10-5-9(6-11(15)7-10)8-17-13-4-2-1-3-12(13)16/h1-7H,8,16H2
InChIKeyRWIXWYPEIVPUDP-UHFFFAOYSA-N
MW373.11 g/mol
LogP5.09
Rot. Bonds3

About 2-[(3,5-dibromophenyl)methylsulfanyl]aniline

2-[(3,5-dibromophenyl)methylsulfanyl]aniline (PubChem CID 54585605) has the molecular formula C13H11Br2NS and a molecular weight of 373.11 g/mol. Its IUPAC name is 2-[(3,5-dibromophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[(3,5-dibromophenyl)methylsulfanyl]aniline
PubChem CID54585605
Molecular FormulaC13H11Br2NS
Molecular Weight373.11 g/mol
Exact Mass370.90
IUPAC Name2-[(3,5-dibromophenyl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1cc(Br)cc(Br)c1
InChIInChI=1S/C13H11Br2NS/c14-10-5-9(6-11(15)7-10)8-17-13-4-2-1-3-12(13)16/h1-7H,8,16H2
InChIKeyRWIXWYPEIVPUDP-UHFFFAOYSA-N
XLogP5.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.11
LogP ≤ 55.09
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

2-(Benzylthio)aniline
CID 80616
1-(Diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride
CID 54580738
2-[(2-Bromophenyl)sulfanyl]aniline
CID 12494174
1-[2-[(3,5-Dibromophenyl)methylsulfanyl]phenyl]guanidine
CID 54580737
1-[4-[(3,5-Dibromophenyl)methylsulfanyl]phenyl]guanidine
CID 54581740
1-[3-[(3,5-Dibromophenyl)methylsulfanyl]phenyl]guanidine
CID 54584670
1-(Diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride
CID 54586601
4-[(3,5-Dibromophenyl)methylsulfanyl]aniline
CID 54586603
2-[(3-Phenyl-2-propenyl)sulfanyl]aniline
CID 5847849
2-[(Z)-2-phenylethenyl]sulfanylaniline
CID 101576260
2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline
CID 102460537
2-(2-Bromophenyl)sulfanyl-4-(trifluoromethyl)aniline
CID 163301317

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromophenyl)methylsulfanyl]aniline?
The IUPAC name of 2-[(3,5-dibromophenyl)methylsulfanyl]aniline (CID 54585605) is 2-[(3,5-dibromophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-[(3,5-dibromophenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-[(3,5-dibromophenyl)methylsulfanyl]aniline is Nc1ccccc1SCc1cc(Br)cc(Br)c1.
What is the InChIKey of 2-[(3,5-dibromophenyl)methylsulfanyl]aniline?
The InChIKey is RWIXWYPEIVPUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NS/c14-10-5-9(6-11(15)7-10)8-17-13-4-2-1-3-12(13)16/h1-7H,8,16H2.
What are the key properties of 2-[(3,5-dibromophenyl)methylsulfanyl]aniline?
2-[(3,5-dibromophenyl)methylsulfanyl]aniline has a molecular weight of 373.11 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 54585605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).