2-bromo-6-ethylsulfanylaniline

C8H10BrNS — CID 91875927

IUPAC2-bromo-6-ethylsulfanylaniline
SMILESCCSc1cccc(Br)c1N
InChIInChI=1S/C8H10BrNS/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2,10H2,1H3
InChIKeyHVFHXLAZLOYKGW-UHFFFAOYSA-N
MW232.15 g/mol
LogP3.14
Rot. Bonds2

About 2-bromo-6-ethylsulfanylaniline

2-bromo-6-ethylsulfanylaniline (PubChem CID 91875927) has the molecular formula C8H10BrNS and a molecular weight of 232.15 g/mol. Its IUPAC name is 2-bromo-6-ethylsulfanylaniline.

Molecular Properties

Compound Name2-bromo-6-ethylsulfanylaniline
PubChem CID91875927
Molecular FormulaC8H10BrNS
Molecular Weight232.15 g/mol
Exact Mass230.97
IUPAC Name2-bromo-6-ethylsulfanylaniline
SMILESCCSc1cccc(Br)c1N
InChIInChI=1S/C8H10BrNS/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2,10H2,1H3
InChIKeyHVFHXLAZLOYKGW-UHFFFAOYSA-N
XLogP3.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethylsulfanylaniline?
The IUPAC name of 2-bromo-6-ethylsulfanylaniline (CID 91875927) is 2-bromo-6-ethylsulfanylaniline.
What is the SMILES notation for 2-bromo-6-ethylsulfanylaniline?
The canonical SMILES for 2-bromo-6-ethylsulfanylaniline is CCSc1cccc(Br)c1N.
What is the InChIKey of 2-bromo-6-ethylsulfanylaniline?
The InChIKey is HVFHXLAZLOYKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNS/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2,10H2,1H3.
What are the key properties of 2-bromo-6-ethylsulfanylaniline?
2-bromo-6-ethylsulfanylaniline has a molecular weight of 232.15 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-ethylsulfanylaniline is sourced from PubChem (CID 91875927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).